3-(benzenesulfonyl)-4-(3-chloropropyl)-1H-indole;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propan-1-ol;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propyl 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride

C66H67Cl2N3O12S5 — CID 162264368

IUPAC3-(benzenesulfonyl)-4-(3-chloropropyl)-1H-indole;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propan-1-ol;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propyl 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride
SMILESC.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OCCCc2cccc3[nH]cc(S(=O)(=O)c4ccccc4)c23)cc1.O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCCCl)c12.O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCCO)c12
InChIInChI=1S/C24H23NO5S2.C17H16ClNO2S.C17H17NO3S.C7H7ClO2S.CH4/c1-18-12-14-21(15-13-18)32(28,29)30-16-6-8-19-7-5-11-22-24(19)23(17-25-22)31(26,27)20-9-3-2-4-10-20;18-11-5-7-13-6-4-10-15-17(13)16(12-19-15)22(20,21)14-8-2-1-3-9-14;19-11-5-7-13-6-4-10-15-17(13)16(12-18-15)22(20,21)14-8-2-1-3-9-14;1-6-2-4-7(5-3-6)11(8,9)10;/h2-5,7,9-15,17,25H,6,8,16H2,1H3;1-4,6,8-10,12,19H,5,7,11H2;1-4,6,8-10,12,18-19H,5,7,11H2;2-5H,1H3;1H4
InChIKeyZZRRBDQNVYLCJA-UHFFFAOYSA-N
MW1325.51 g/mol
LogP14.30
Rot. Bonds19

About 3-(benzenesulfonyl)-4-(3-chloropropyl)-1H-indole;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propan-1-ol;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propyl 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride

3-(benzenesulfonyl)-4-(3-chloropropyl)-1H-indole;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propan-1-ol;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propyl 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride (PubChem CID 162264368) has the molecular formula C66H67Cl2N3O12S5 and a molecular weight of 1325.51 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-(3-chloropropyl)-1H-indole;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propan-1-ol;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propyl 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-(3-chloropropyl)-1H-indole;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propan-1-ol;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propyl 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride
PubChem CID162264368
Molecular FormulaC66H67Cl2N3O12S5
Molecular Weight1325.51 g/mol
Exact Mass1323.27
IUPAC Name3-(benzenesulfonyl)-4-(3-chloropropyl)-1H-indole;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propan-1-ol;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propyl 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride
SMILESC.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OCCCc2cccc3[nH]cc(S(=O)(=O)c4ccccc4)c23)cc1.O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCCCl)c12.O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCCO)c12
InChIInChI=1S/C24H23NO5S2.C17H16ClNO2S.C17H17NO3S.C7H7ClO2S.CH4/c1-18-12-14-21(15-13-18)32(28,29)30-16-6-8-19-7-5-11-22-24(19)23(17-25-22)31(26,27)20-9-3-2-4-10-20;18-11-5-7-13-6-4-10-15-17(13)16(12-19-15)22(20,21)14-8-2-1-3-9-14;19-11-5-7-13-6-4-10-15-17(13)16(12-18-15)22(20,21)14-8-2-1-3-9-14;1-6-2-4-7(5-3-6)11(8,9)10;/h2-5,7,9-15,17,25H,6,8,16H2,1H3;1-4,6,8-10,12,19H,5,7,11H2;1-4,6,8-10,12,18-19H,5,7,11H2;2-5H,1H3;1H4
InChIKeyZZRRBDQNVYLCJA-UHFFFAOYSA-N
XLogP14.30
TPSA247.53 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001325.51
LogP ≤ 514.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-(benzenesulfonyl)-4-(3-chloropropyl)-1H-indole;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propan-1-ol;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propyl 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride with MolForge

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Related Compounds

4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate
CID 159535184
2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate
CID 58955117
2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate;oxolane
CID 157090802
2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethanol;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate
CID 158133431
2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethoxy thiohypoiodite
CID 143514890
2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 2,4-dimethylbenzenesulfonate
CID 87542355
dichloromethane;2-(2-hydroxyethoxy)ethanol;4-methylbenzenesulfonyl chloride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 158737898
6-hydroxyhexyl benzenesulfonate
CID 139815295
(3R)-decane-1,3-diol;[(3R)-3-hydroxydecyl] 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride
CID 160912579
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
sodium;5-(2-azidoethyl)-3-(benzenesulfonyl)-1H-indole;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate;azide
CID 159712206
5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate
CID 22675457

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-(3-chloropropyl)-1H-indole;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propan-1-ol;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propyl 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride?
The IUPAC name of 3-(benzenesulfonyl)-4-(3-chloropropyl)-1H-indole;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propan-1-ol;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propyl 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride (CID 162264368) is 3-(benzenesulfonyl)-4-(3-chloropropyl)-1H-indole;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propan-1-ol;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propyl 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-(benzenesulfonyl)-4-(3-chloropropyl)-1H-indole;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propan-1-ol;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propyl 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-(benzenesulfonyl)-4-(3-chloropropyl)-1H-indole;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propan-1-ol;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propyl 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride is C.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OCCCc2cccc3[nH]cc(S(=O)(=O)c4ccccc4)c23)cc1.O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCCCl)c12.O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCCO)c12.
What is the InChIKey of 3-(benzenesulfonyl)-4-(3-chloropropyl)-1H-indole;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propan-1-ol;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propyl 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride?
The InChIKey is ZZRRBDQNVYLCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S2.C17H16ClNO2S.C17H17NO3S.C7H7ClO2S.CH4/c1-18-12-14-21(15-13-18)32(28,29)30-16-6-8-19-7-5-11-22-24(19)23(17-25-22)31(26,27)20-9-3-2-4-10-20;18-11-5-7-13-6-4-10-15-17(13)16(12-19-15)22(20,21)14-8-2-1-3-9-14;19-11-5-7-13-6-4-10-15-17(13)16(12-18-15)22(20,21)14-8-2-1-3-9-14;1-6-2-4-7(5-3-6)11(8,9)10;/h2-5,7,9-15,17,25H,6,8,16H2,1H3;1-4,6,8-10,12,19H,5,7,11H2;1-4,6,8-10,12,18-19H,5,7,11H2;2-5H,1H3;1H4.
What are the key properties of 3-(benzenesulfonyl)-4-(3-chloropropyl)-1H-indole;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propan-1-ol;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propyl 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride?
3-(benzenesulfonyl)-4-(3-chloropropyl)-1H-indole;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propan-1-ol;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propyl 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride has a molecular weight of 1325.51 g/mol, XLogP of 14.30, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-(3-chloropropyl)-1H-indole;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propan-1-ol;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propyl 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 162264368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).