N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-(4-methoxyphenyl)benzenesulfonamide

C24H17ClN2O3S3 — CID 45269770

IUPACN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)cc2Cl)cc1
InChIInChI=1S/C24H17ClN2O3S3/c1-30-16-8-6-15(7-9-16)18-11-10-17(14-20(18)25)33(28,29)27-24-19(12-13-31-24)23-26-21-4-2-3-5-22(21)32-23/h2-14,27H,1H3
InChIKeyHGAIPXFJPBUUBY-UHFFFAOYSA-N
MW513.07 g/mol
LogP7.15
Rot. Bonds6

About N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-(4-methoxyphenyl)benzenesulfonamide

N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 45269770) has the molecular formula C24H17ClN2O3S3 and a molecular weight of 513.07 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-(4-methoxyphenyl)benzenesulfonamide
PubChem CID45269770
Molecular FormulaC24H17ClN2O3S3
Molecular Weight513.07 g/mol
Exact Mass512.01
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)cc2Cl)cc1
InChIInChI=1S/C24H17ClN2O3S3/c1-30-16-8-6-15(7-9-16)18-11-10-17(14-20(18)25)33(28,29)27-24-19(12-13-31-24)23-26-21-4-2-3-5-22(21)32-23/h2-14,27H,1H3
InChIKeyHGAIPXFJPBUUBY-UHFFFAOYSA-N
XLogP7.15
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.07
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-(4-methoxyphenyl)benzenesulfonamide (CID 45269770) is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-(4-methoxyphenyl)benzenesulfonamide is COc1ccc(-c2ccc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)cc2Cl)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is HGAIPXFJPBUUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O3S3/c1-30-16-8-6-15(7-9-16)18-11-10-17(14-20(18)25)33(28,29)27-24-19(12-13-31-24)23-26-21-4-2-3-5-22(21)32-23/h2-14,27H,1H3.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-(4-methoxyphenyl)benzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 513.07 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 45269770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).