4-[[(4-chloro-1,5-dimethylindol-2-yl)-hydroxymethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C20H19ClN4O3S2 — CID 130420745

IUPAC4-[[(4-chloro-1,5-dimethylindol-2-yl)-hydroxymethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1ccc2c(cc(C(O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2C)c1Cl
InChIInChI=1S/C20H19ClN4O3S2/c1-12-3-8-16-15(18(12)21)11-17(25(16)2)19(26)23-13-4-6-14(7-5-13)30(27,28)24-20-22-9-10-29-20/h3-11,19,23,26H,1-2H3,(H,22,24)
InChIKeyLYLSIJOYQPRESM-UHFFFAOYSA-N
MW462.98 g/mol
LogP4.50
Rot. Bonds6

About 4-[[(4-chloro-1,5-dimethylindol-2-yl)-hydroxymethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[[(4-chloro-1,5-dimethylindol-2-yl)-hydroxymethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 130420745) has the molecular formula C20H19ClN4O3S2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 4-[[(4-chloro-1,5-dimethylindol-2-yl)-hydroxymethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(4-chloro-1,5-dimethylindol-2-yl)-hydroxymethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID130420745
Molecular FormulaC20H19ClN4O3S2
Molecular Weight462.98 g/mol
Exact Mass462.06
IUPAC Name4-[[(4-chloro-1,5-dimethylindol-2-yl)-hydroxymethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1ccc2c(cc(C(O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2C)c1Cl
InChIInChI=1S/C20H19ClN4O3S2/c1-12-3-8-16-15(18(12)21)11-17(25(16)2)19(26)23-13-4-6-14(7-5-13)30(27,28)24-20-22-9-10-29-20/h3-11,19,23,26H,1-2H3,(H,22,24)
InChIKeyLYLSIJOYQPRESM-UHFFFAOYSA-N
XLogP4.50
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-chloro-1-methylbenzimidazol-2-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87145959
4-(methanesulfonamido)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 653937
2-(3,4-dimethylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 8961470
2-(5-chloro-2-methylindol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 88544020
5-(3,4-dimethylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1,2-oxazole-3-carboxamide
CID 17013075
diethyl 2-[(4-chlorophenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate
CID 166066769
1-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]indole-2-carboxamide
CID 59205391
diethyl 2-[(R)-phenyl-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate
CID 166453765
2,4,5-trichloro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide
CID 3577500
2-chloro-5-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 28536256
ethane;4-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 145483672
N-(5,6-dimethyl-3-pyridinyl)-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 87488160

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chloro-1,5-dimethylindol-2-yl)-hydroxymethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[(4-chloro-1,5-dimethylindol-2-yl)-hydroxymethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 130420745) is 4-[[(4-chloro-1,5-dimethylindol-2-yl)-hydroxymethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[(4-chloro-1,5-dimethylindol-2-yl)-hydroxymethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[(4-chloro-1,5-dimethylindol-2-yl)-hydroxymethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cc1ccc2c(cc(C(O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2C)c1Cl.
What is the InChIKey of 4-[[(4-chloro-1,5-dimethylindol-2-yl)-hydroxymethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is LYLSIJOYQPRESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S2/c1-12-3-8-16-15(18(12)21)11-17(25(16)2)19(26)23-13-4-6-14(7-5-13)30(27,28)24-20-22-9-10-29-20/h3-11,19,23,26H,1-2H3,(H,22,24).
What are the key properties of 4-[[(4-chloro-1,5-dimethylindol-2-yl)-hydroxymethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[[(4-chloro-1,5-dimethylindol-2-yl)-hydroxymethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 462.98 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chloro-1,5-dimethylindol-2-yl)-hydroxymethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 130420745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).