N-(3-chloro-4-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

C21H22ClN3O5S2 — CID 53081110

IUPACN-(3-chloro-4-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCOCC2)cc1Cl
InChIInChI=1S/C21H22ClN3O5S2/c1-14-2-3-15(12-17(14)22)23-32(28,29)16-4-5-18-19(13-16)31-21(27)25(18)7-6-20(26)24-8-10-30-11-9-24/h2-5,12-13,23H,6-11H2,1H3
InChIKeyHWJPCPYUZLIZOS-UHFFFAOYSA-N
MW496.01 g/mol
LogP3.07
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

N-(3-chloro-4-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 53081110) has the molecular formula C21H22ClN3O5S2 and a molecular weight of 496.01 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID53081110
Molecular FormulaC21H22ClN3O5S2
Molecular Weight496.01 g/mol
Exact Mass495.07
IUPAC NameN-(3-chloro-4-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCOCC2)cc1Cl
InChIInChI=1S/C21H22ClN3O5S2/c1-14-2-3-15(12-17(14)22)23-32(28,29)16-4-5-18-19(13-16)31-21(27)25(18)7-6-20(26)24-8-10-30-11-9-24/h2-5,12-13,23H,6-11H2,1H3
InChIKeyHWJPCPYUZLIZOS-UHFFFAOYSA-N
XLogP3.07
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-chloro-4-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-(2-ethyl-6-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53081129
N-(2,3-dimethylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53081088
N-(4-methyl-2-pyridinyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53081116
N-(5-chloro-2-methoxyphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53081139
N-(2-methoxy-5-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53081148
N-(3-chlorophenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53080986
N-(4-methoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53080466
6-(2-methylpiperidin-1-yl)sulfonyl-3-(3-morpholin-4-yl-3-oxopropyl)-1,3-benzothiazol-2-one
CID 53081101
N-(2,3-dimethylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53080479
N-(4-fluoro-2-methylphenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53081054
N-[(2-chlorophenyl)methyl]-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53080988
4-chloro-N-(3-chloro-4-methylphenyl)-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 27258307

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 53081110) is N-(3-chloro-4-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is Cc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCOCC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is HWJPCPYUZLIZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5S2/c1-14-2-3-15(12-17(14)22)23-32(28,29)16-4-5-18-19(13-16)31-21(27)25(18)7-6-20(26)24-8-10-30-11-9-24/h2-5,12-13,23H,6-11H2,1H3.
What are the key properties of N-(3-chloro-4-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
N-(3-chloro-4-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 496.01 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 53081110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).