N-[5-chloro-2-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide

C19H16ClN3O5S4 — CID 71586137

IUPACN-[5-chloro-2-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2NS(=O)(=O)c2ccc3c(c2)c(=O)sn3C)s1
InChIInChI=1S/C19H16ClN3O5S4/c1-11-3-8-18(29-11)32(27,28)21-15-6-4-12(20)9-16(15)22-31(25,26)13-5-7-17-14(10-13)19(24)30-23(17)2/h3-10,21-22H,1-2H3
InChIKeyLZQHVFORFVWEOH-UHFFFAOYSA-N
MW530.07 g/mol
LogP4.22
Rot. Bonds6

About N-[5-chloro-2-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide

N-[5-chloro-2-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide (PubChem CID 71586137) has the molecular formula C19H16ClN3O5S4 and a molecular weight of 530.07 g/mol. Its IUPAC name is N-[5-chloro-2-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide
PubChem CID71586137
Molecular FormulaC19H16ClN3O5S4
Molecular Weight530.07 g/mol
Exact Mass528.97
IUPAC NameN-[5-chloro-2-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2NS(=O)(=O)c2ccc3c(c2)c(=O)sn3C)s1
InChIInChI=1S/C19H16ClN3O5S4/c1-11-3-8-18(29-11)32(27,28)21-15-6-4-12(20)9-16(15)22-31(25,26)13-5-7-17-14(10-13)19(24)30-23(17)2/h3-10,21-22H,1-2H3
InChIKeyLZQHVFORFVWEOH-UHFFFAOYSA-N
XLogP4.22
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.07
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide?
The IUPAC name of N-[5-chloro-2-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide (CID 71586137) is N-[5-chloro-2-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide.
What is the SMILES notation for N-[5-chloro-2-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide?
The canonical SMILES for N-[5-chloro-2-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2NS(=O)(=O)c2ccc3c(c2)c(=O)sn3C)s1.
What is the InChIKey of N-[5-chloro-2-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide?
The InChIKey is LZQHVFORFVWEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O5S4/c1-11-3-8-18(29-11)32(27,28)21-15-6-4-12(20)9-16(15)22-31(25,26)13-5-7-17-14(10-13)19(24)30-23(17)2/h3-10,21-22H,1-2H3.
What are the key properties of N-[5-chloro-2-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide?
N-[5-chloro-2-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide has a molecular weight of 530.07 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide is sourced from PubChem (CID 71586137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).