2-[(6-chloro-3-methyl-1,2-benzothiazol-5-yl)-(3,4-dimethoxyphenyl)sulfonylamino]-N-ethyl-N-(6-methyl-2-pyridinyl)acetamide

C26H27ClN4O5S2 — CID 44580969

IUPAC2-[(6-chloro-3-methyl-1,2-benzothiazol-5-yl)-(3,4-dimethoxyphenyl)sulfonylamino]-N-ethyl-N-(6-methyl-2-pyridinyl)acetamide
SMILESCCN(C(=O)CN(c1cc2c(C)nsc2cc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1)c1cccc(C)n1
InChIInChI=1S/C26H27ClN4O5S2/c1-6-30(25-9-7-8-16(2)28-25)26(32)15-31(21-13-19-17(3)29-37-24(19)14-20(21)27)38(33,34)18-10-11-22(35-4)23(12-18)36-5/h7-14H,6,15H2,1-5H3
InChIKeyKGULASVFSCTHIO-UHFFFAOYSA-N
MW575.11 g/mol
LogP5.23
Rot. Bonds9

About 2-[(6-chloro-3-methyl-1,2-benzothiazol-5-yl)-(3,4-dimethoxyphenyl)sulfonylamino]-N-ethyl-N-(6-methyl-2-pyridinyl)acetamide

2-[(6-chloro-3-methyl-1,2-benzothiazol-5-yl)-(3,4-dimethoxyphenyl)sulfonylamino]-N-ethyl-N-(6-methyl-2-pyridinyl)acetamide (PubChem CID 44580969) has the molecular formula C26H27ClN4O5S2 and a molecular weight of 575.11 g/mol. Its IUPAC name is 2-[(6-chloro-3-methyl-1,2-benzothiazol-5-yl)-(3,4-dimethoxyphenyl)sulfonylamino]-N-ethyl-N-(6-methyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[(6-chloro-3-methyl-1,2-benzothiazol-5-yl)-(3,4-dimethoxyphenyl)sulfonylamino]-N-ethyl-N-(6-methyl-2-pyridinyl)acetamide
PubChem CID44580969
Molecular FormulaC26H27ClN4O5S2
Molecular Weight575.11 g/mol
Exact Mass574.11
IUPAC Name2-[(6-chloro-3-methyl-1,2-benzothiazol-5-yl)-(3,4-dimethoxyphenyl)sulfonylamino]-N-ethyl-N-(6-methyl-2-pyridinyl)acetamide
SMILESCCN(C(=O)CN(c1cc2c(C)nsc2cc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1)c1cccc(C)n1
InChIInChI=1S/C26H27ClN4O5S2/c1-6-30(25-9-7-8-16(2)28-25)26(32)15-31(21-13-19-17(3)29-37-24(19)14-20(21)27)38(33,34)18-10-11-22(35-4)23(12-18)36-5/h7-14H,6,15H2,1-5H3
InChIKeyKGULASVFSCTHIO-UHFFFAOYSA-N
XLogP5.23
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.11
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-3-(dimethylamino)anilino]-N,N-diethylacetamide
CID 44580864
ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetate
CID 100510086
2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-N-[(6-methylpyrazin-2-yl)methyl]acetamide
CID 24760021
2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]acetamide
CID 24760156
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2,6-dimethylphenyl)acetamide
CID 53280087
N,N-diethyl-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2274312
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide
CID 125069704
N-ethyl-3,4-dimethoxy-N-phenylbenzenesulfonamide
CID 769001
ethyl 2-(2,4-dichloro-N-(4-chlorophenyl)sulfonylanilino)acetate
CID 50892167
N-(3,4-dichlorophenyl)-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 1295229
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-(3-methylsulfanylphenyl)acetamide
CID 126032506
ethyl 2-(2,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50892222

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-methyl-1,2-benzothiazol-5-yl)-(3,4-dimethoxyphenyl)sulfonylamino]-N-ethyl-N-(6-methyl-2-pyridinyl)acetamide?
The IUPAC name of 2-[(6-chloro-3-methyl-1,2-benzothiazol-5-yl)-(3,4-dimethoxyphenyl)sulfonylamino]-N-ethyl-N-(6-methyl-2-pyridinyl)acetamide (CID 44580969) is 2-[(6-chloro-3-methyl-1,2-benzothiazol-5-yl)-(3,4-dimethoxyphenyl)sulfonylamino]-N-ethyl-N-(6-methyl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[(6-chloro-3-methyl-1,2-benzothiazol-5-yl)-(3,4-dimethoxyphenyl)sulfonylamino]-N-ethyl-N-(6-methyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[(6-chloro-3-methyl-1,2-benzothiazol-5-yl)-(3,4-dimethoxyphenyl)sulfonylamino]-N-ethyl-N-(6-methyl-2-pyridinyl)acetamide is CCN(C(=O)CN(c1cc2c(C)nsc2cc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1)c1cccc(C)n1.
What is the InChIKey of 2-[(6-chloro-3-methyl-1,2-benzothiazol-5-yl)-(3,4-dimethoxyphenyl)sulfonylamino]-N-ethyl-N-(6-methyl-2-pyridinyl)acetamide?
The InChIKey is KGULASVFSCTHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O5S2/c1-6-30(25-9-7-8-16(2)28-25)26(32)15-31(21-13-19-17(3)29-37-24(19)14-20(21)27)38(33,34)18-10-11-22(35-4)23(12-18)36-5/h7-14H,6,15H2,1-5H3.
What are the key properties of 2-[(6-chloro-3-methyl-1,2-benzothiazol-5-yl)-(3,4-dimethoxyphenyl)sulfonylamino]-N-ethyl-N-(6-methyl-2-pyridinyl)acetamide?
2-[(6-chloro-3-methyl-1,2-benzothiazol-5-yl)-(3,4-dimethoxyphenyl)sulfonylamino]-N-ethyl-N-(6-methyl-2-pyridinyl)acetamide has a molecular weight of 575.11 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-methyl-1,2-benzothiazol-5-yl)-(3,4-dimethoxyphenyl)sulfonylamino]-N-ethyl-N-(6-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 44580969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).