S-[3-(dimethylamino)propyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenecarbothioate

C17H22ClN3O4S2 — CID 46853545

IUPACS-[3-(dimethylamino)propyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenecarbothioate
SMILESCN(C)CCCSC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1
InChIInChI=1S/C17H22ClN3O4S2/c1-21(2)6-4-8-26-17(22)13-9-16(27(19,23)24)14(18)10-15(13)20-11-12-5-3-7-25-12/h3,5,7,9-10,20H,4,6,8,11H2,1-2H3,(H2,19,23,24)
InChIKeyJYVPIOYSXIEDPV-UHFFFAOYSA-N
MW431.97 g/mol
LogP3.02
Rot. Bonds9

About S-[3-(dimethylamino)propyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenecarbothioate

S-[3-(dimethylamino)propyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenecarbothioate (PubChem CID 46853545) has the molecular formula C17H22ClN3O4S2 and a molecular weight of 431.97 g/mol. Its IUPAC name is S-[3-(dimethylamino)propyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenecarbothioate.

Molecular Properties

Compound NameS-[3-(dimethylamino)propyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenecarbothioate
PubChem CID46853545
Molecular FormulaC17H22ClN3O4S2
Molecular Weight431.97 g/mol
Exact Mass431.07
IUPAC NameS-[3-(dimethylamino)propyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenecarbothioate
SMILESCN(C)CCCSC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1
InChIInChI=1S/C17H22ClN3O4S2/c1-21(2)6-4-8-26-17(22)13-9-16(27(19,23)24)14(18)10-15(13)20-11-12-5-3-7-25-12/h3,5,7,9-10,20H,4,6,8,11H2,1-2H3,(H2,19,23,24)
InChIKeyJYVPIOYSXIEDPV-UHFFFAOYSA-N
XLogP3.02
TPSA105.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

potassium;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;hydrochloride
CID 138402493
CID 68522905
CID 68522905
2-methoxyethyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 118302031
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide
CID 141273993
methanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 87081207
(1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 155796067
4-chloro-3-[3-(dimethylamino)propyl]-2-(furan-2-ylmethylamino)-N-methyl-5-sulfamoylbenzamide
CID 86660780
2-chloro-4-(furan-2-ylmethylamino)-5-(imidazole-1-carbonyl)benzenesulfonamide
CID 58344429
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid
CID 18649645
4-chloro-2-(furan-2-ylmethylamino)-N-(2-piperidin-1-ylethyl)-5-sulfamoylbenzamide
CID 66628217
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide
CID 68666232
3-(furan-2-ylmethylamino)-2-methylbenzenesulfonamide
CID 54867068

Frequently Asked Questions

What is the IUPAC name of S-[3-(dimethylamino)propyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenecarbothioate?
The IUPAC name of S-[3-(dimethylamino)propyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenecarbothioate (CID 46853545) is S-[3-(dimethylamino)propyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenecarbothioate.
What is the SMILES notation for S-[3-(dimethylamino)propyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenecarbothioate?
The canonical SMILES for S-[3-(dimethylamino)propyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenecarbothioate is CN(C)CCCSC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1.
What is the InChIKey of S-[3-(dimethylamino)propyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenecarbothioate?
The InChIKey is JYVPIOYSXIEDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O4S2/c1-21(2)6-4-8-26-17(22)13-9-16(27(19,23)24)14(18)10-15(13)20-11-12-5-3-7-25-12/h3,5,7,9-10,20H,4,6,8,11H2,1-2H3,(H2,19,23,24).
What are the key properties of S-[3-(dimethylamino)propyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenecarbothioate?
S-[3-(dimethylamino)propyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenecarbothioate has a molecular weight of 431.97 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(dimethylamino)propyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenecarbothioate is sourced from PubChem (CID 46853545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).