N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(4-chlorophenyl)benzenesulfonamide

C24H17ClN2O2S3 — CID 45269720

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(4-chlorophenyl)benzenesulfonamide
SMILESCc1csc(NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3)c2)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H17ClN2O2S3/c1-15-14-30-24(22(15)23-26-20-7-2-3-8-21(20)31-23)27-32(28,29)19-6-4-5-17(13-19)16-9-11-18(25)12-10-16/h2-14,27H,1H3
InChIKeyMYUKSUFIXUZEBS-UHFFFAOYSA-N
MW497.07 g/mol
LogP7.45
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(4-chlorophenyl)benzenesulfonamide

N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(4-chlorophenyl)benzenesulfonamide (PubChem CID 45269720) has the molecular formula C24H17ClN2O2S3 and a molecular weight of 497.07 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(4-chlorophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(4-chlorophenyl)benzenesulfonamide
PubChem CID45269720
Molecular FormulaC24H17ClN2O2S3
Molecular Weight497.07 g/mol
Exact Mass496.01
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(4-chlorophenyl)benzenesulfonamide
SMILESCc1csc(NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3)c2)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H17ClN2O2S3/c1-15-14-30-24(22(15)23-26-20-7-2-3-8-21(20)31-23)27-32(28,29)19-6-4-5-17(13-19)16-9-11-18(25)12-10-16/h2-14,27H,1H3
InChIKeyMYUKSUFIXUZEBS-UHFFFAOYSA-N
XLogP7.45
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.07
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonamide
CID 45273119
N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-nitrobenzenesulfonamide
CID 45267962
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide
CID 1255601
N-[4-(1,3-benzothiazol-2-yl)-1,2-oxazol-5-yl]-4-(4-chlorophenyl)benzenesulfonamide
CID 45273120
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 45267187
4-(1,3-benzothiazol-2-yl)-N-hydroxythiophene-2-sulfonamide
CID 11674022
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3,4-dimethoxybenzenesulfonamide
CID 46392597
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-chloro-2-fluorobenzenesulfonamide
CID 45273143
3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-amine
CID 2735376
2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole
CID 102455086
2-[3-[3-(3-chlorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291592
5-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoate
CID 6975808

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(4-chlorophenyl)benzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(4-chlorophenyl)benzenesulfonamide (CID 45269720) is N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(4-chlorophenyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(4-chlorophenyl)benzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(4-chlorophenyl)benzenesulfonamide is Cc1csc(NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3)c2)c1-c1nc2ccccc2s1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(4-chlorophenyl)benzenesulfonamide?
The InChIKey is MYUKSUFIXUZEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O2S3/c1-15-14-30-24(22(15)23-26-20-7-2-3-8-21(20)31-23)27-32(28,29)19-6-4-5-17(13-19)16-9-11-18(25)12-10-16/h2-14,27H,1H3.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(4-chlorophenyl)benzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(4-chlorophenyl)benzenesulfonamide has a molecular weight of 497.07 g/mol, XLogP of 7.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(4-chlorophenyl)benzenesulfonamide is sourced from PubChem (CID 45269720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).