N-(2-methoxy-5-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

C22H25N3O6S2 — CID 53081148

IUPACN-(2-methoxy-5-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCOc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2CCC(=O)N1CCOCC1
InChIInChI=1S/C22H25N3O6S2/c1-15-3-6-19(30-2)17(13-15)23-33(28,29)16-4-5-18-20(14-16)32-22(27)25(18)8-7-21(26)24-9-11-31-12-10-24/h3-6,13-14,23H,7-12H2,1-2H3
InChIKeyICQSLJPOGKILFU-UHFFFAOYSA-N
MW491.59 g/mol
LogP2.43
Rot. Bonds7

About N-(2-methoxy-5-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

N-(2-methoxy-5-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 53081148) has the molecular formula C22H25N3O6S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID53081148
Molecular FormulaC22H25N3O6S2
Molecular Weight491.59 g/mol
Exact Mass491.12
IUPAC NameN-(2-methoxy-5-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCOc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2CCC(=O)N1CCOCC1
InChIInChI=1S/C22H25N3O6S2/c1-15-3-6-19(30-2)17(13-15)23-33(28,29)16-4-5-18-20(14-16)32-22(27)25(18)8-7-21(26)24-9-11-31-12-10-24/h3-6,13-14,23H,7-12H2,1-2H3
InChIKeyICQSLJPOGKILFU-UHFFFAOYSA-N
XLogP2.43
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2-methoxy-5-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-(5-chloro-2-methoxyphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53081139
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-(3-chloro-4-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53081110
N-(2-ethyl-6-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53081129
N-(4-methoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53080466
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
6-(2-methylpiperidin-1-yl)sulfonyl-3-(3-morpholin-4-yl-3-oxopropyl)-1,3-benzothiazol-2-one
CID 53081101
N-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53080516
N-(2,4-difluorophenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53080996
3-ethyl-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100725199

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 53081148) is N-(2-methoxy-5-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2CCC(=O)N1CCOCC1.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is ICQSLJPOGKILFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S2/c1-15-3-6-19(30-2)17(13-15)23-33(28,29)16-4-5-18-20(14-16)32-22(27)25(18)8-7-21(26)24-9-11-31-12-10-24/h3-6,13-14,23H,7-12H2,1-2H3.
What are the key properties of N-(2-methoxy-5-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
N-(2-methoxy-5-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 491.59 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 53081148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).