N-(3-chloro-4-methylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide

C22H20ClN3O5S2 — CID 17308464

IUPACN-(3-chloro-4-methylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESCc1ccc(N(CCO)S(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)cc1Cl
InChIInChI=1S/C22H20ClN3O5S2/c1-15-6-9-17(14-20(15)23)26(12-13-27)33(30,31)18-10-7-16(8-11-18)24-22-19-4-2-3-5-21(19)32(28,29)25-22/h2-11,14,27H,12-13H2,1H3,(H,24,25)
InChIKeyCLHSUTBAMJPDEO-UHFFFAOYSA-N
MW506.01 g/mol
LogP3.40
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide

N-(3-chloro-4-methylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 17308464) has the molecular formula C22H20ClN3O5S2 and a molecular weight of 506.01 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide
PubChem CID17308464
Molecular FormulaC22H20ClN3O5S2
Molecular Weight506.01 g/mol
Exact Mass505.05
IUPAC NameN-(3-chloro-4-methylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESCc1ccc(N(CCO)S(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)cc1Cl
InChIInChI=1S/C22H20ClN3O5S2/c1-15-6-9-17(14-20(15)23)26(12-13-27)33(30,31)18-10-7-16(8-11-18)24-22-19-4-2-3-5-21(19)32(28,29)25-22/h2-11,14,27H,12-13H2,1H3,(H,24,25)
InChIKeyCLHSUTBAMJPDEO-UHFFFAOYSA-N
XLogP3.40
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.01
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43881628
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(3,4-dimethylphenyl)acetamide
CID 30170238
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(4-bromophenyl)acetamide
CID 30170255
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(4-fluorophenyl)acetamide
CID 1337068
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 30172772
N-(3-chloro-4-methylphenyl)-3-(N-(4-methylphenyl)sulfonylanilino)propanamide
CID 2521891
N-(2-hydroxyethyl)-3,4-dimethyl-N-phenylbenzenesulfonamide
CID 38868903
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 137107847
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(4-chloro-2-methylphenyl)acetamide
CID 51343741
methyl 2-(3-chloro-4-methyl-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100533138
N-(3-chloro-4-methylphenyl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51343969
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-chloro-2-methylphenyl)acetamide
CID 51344647

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide (CID 17308464) is N-(3-chloro-4-methylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide is Cc1ccc(N(CCO)S(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is CLHSUTBAMJPDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O5S2/c1-15-6-9-17(14-20(15)23)26(12-13-27)33(30,31)18-10-7-16(8-11-18)24-22-19-4-2-3-5-21(19)32(28,29)25-22/h2-11,14,27H,12-13H2,1H3,(H,24,25).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide?
N-(3-chloro-4-methylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 506.01 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 17308464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).