(1S,2S,3S)-1-N',1-N',2-N,2-N,3-N,3-N-hexamethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,1,2,3-tetramine

C24H36N6O2S — CID 171473103

IUPAC(1S,2S,3S)-1-N',1-N',2-N,2-N,3-N,3-N-hexamethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,1,2,3-tetramine
SMILESCc1ccc(S(=O)(=O)n2ncc3c(C)c([C@@H]([C@@H]([C@@H](N)N(C)C)N(C)C)N(C)C)ccc32)cc1
InChIInChI=1S/C24H36N6O2S/c1-16-9-11-18(12-10-16)33(31,32)30-21-14-13-19(17(2)20(21)15-26-30)22(27(3)4)23(28(5)6)24(25)29(7)8/h9-15,22-24H,25H2,1-8H3/t22-,23-,24-/m0/s1
InChIKeyCEOVCRMAAGGODO-HJOGWXRNSA-N
MW472.66 g/mol
LogP2.27
Rot. Bonds8

About (1S,2S,3S)-1-N',1-N',2-N,2-N,3-N,3-N-hexamethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,1,2,3-tetramine

(1S,2S,3S)-1-N',1-N',2-N,2-N,3-N,3-N-hexamethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,1,2,3-tetramine (PubChem CID 171473103) has the molecular formula C24H36N6O2S and a molecular weight of 472.66 g/mol. Its IUPAC name is (1S,2S,3S)-1-N',1-N',2-N,2-N,3-N,3-N-hexamethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,1,2,3-tetramine.

Molecular Properties

Compound Name(1S,2S,3S)-1-N',1-N',2-N,2-N,3-N,3-N-hexamethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,1,2,3-tetramine
PubChem CID171473103
Molecular FormulaC24H36N6O2S
Molecular Weight472.66 g/mol
Exact Mass472.26
IUPAC Name(1S,2S,3S)-1-N',1-N',2-N,2-N,3-N,3-N-hexamethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,1,2,3-tetramine
SMILESCc1ccc(S(=O)(=O)n2ncc3c(C)c([C@@H]([C@@H]([C@@H](N)N(C)C)N(C)C)N(C)C)ccc32)cc1
InChIInChI=1S/C24H36N6O2S/c1-16-9-11-18(12-10-16)33(31,32)30-21-14-13-19(17(2)20(21)15-26-30)22(27(3)4)23(28(5)6)24(25)29(7)8/h9-15,22-24H,25H2,1-8H3/t22-,23-,24-/m0/s1
InChIKeyCEOVCRMAAGGODO-HJOGWXRNSA-N
XLogP2.27
TPSA87.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,2S,3S)-1-N',1-N',2-N,2-N,3-N,3-N-hexamethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,1,2,3-tetramine with MolForge

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Related Compounds

(2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine
CID 166025550
4-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindazole
CID 133058893
N,N-dimethyl-1-[1-(4-methylphenyl)sulfonylindazol-5-yl]propan-2-amine
CID 175122720
(2S)-2-N,2-N-dimethyl-3-[1-(4-methylphenyl)sulfonylindazol-6-yl]propane-1,2-diamine
CID 166025357
methyl (2S)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166025302
5-bromo-1-(4-methylphenyl)sulfonylindazole
CID 58137189
5-fluoro-1-(4-methylphenyl)sulfonylindazole
CID 132915435
(3S)-N-[(2S)-2-(dimethylamino)-3-(4-methyl-1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3S)-3-phenylbutanoic acid
CID 167706805
1-(benzenesulfonyl)indazol-4-amine
CID 88992667
(3R)-N-[(2S)-3-[4-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 166025526
5-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridine
CID 170960246
(1S,15R)-13-chloro-7-(4-methylphenyl)sulfonyl-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-one
CID 67110768

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-1-N',1-N',2-N,2-N,3-N,3-N-hexamethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,1,2,3-tetramine?
The IUPAC name of (1S,2S,3S)-1-N',1-N',2-N,2-N,3-N,3-N-hexamethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,1,2,3-tetramine (CID 171473103) is (1S,2S,3S)-1-N',1-N',2-N,2-N,3-N,3-N-hexamethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,1,2,3-tetramine.
What is the SMILES notation for (1S,2S,3S)-1-N',1-N',2-N,2-N,3-N,3-N-hexamethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,1,2,3-tetramine?
The canonical SMILES for (1S,2S,3S)-1-N',1-N',2-N,2-N,3-N,3-N-hexamethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,1,2,3-tetramine is Cc1ccc(S(=O)(=O)n2ncc3c(C)c([C@@H]([C@@H]([C@@H](N)N(C)C)N(C)C)N(C)C)ccc32)cc1.
What is the InChIKey of (1S,2S,3S)-1-N',1-N',2-N,2-N,3-N,3-N-hexamethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,1,2,3-tetramine?
The InChIKey is CEOVCRMAAGGODO-HJOGWXRNSA-N. The full InChI is InChI=1S/C24H36N6O2S/c1-16-9-11-18(12-10-16)33(31,32)30-21-14-13-19(17(2)20(21)15-26-30)22(27(3)4)23(28(5)6)24(25)29(7)8/h9-15,22-24H,25H2,1-8H3/t22-,23-,24-/m0/s1.
What are the key properties of (1S,2S,3S)-1-N',1-N',2-N,2-N,3-N,3-N-hexamethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,1,2,3-tetramine?
(1S,2S,3S)-1-N',1-N',2-N,2-N,3-N,3-N-hexamethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,1,2,3-tetramine has a molecular weight of 472.66 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-1-N',1-N',2-N,2-N,3-N,3-N-hexamethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,1,2,3-tetramine is sourced from PubChem (CID 171473103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).