2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-cyclopropylacetamide

C26H31Cl2N5O5S — CID 24760447

IUPAC2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-cyclopropylacetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2nn(C)cc2Cl)C2CC2)c2cc(N(C)C)ccc2Cl)cc1OC
InChIInChI=1S/C26H31Cl2N5O5S/c1-30(2)18-8-10-20(27)23(12-18)33(39(35,36)19-9-11-24(37-4)25(13-19)38-5)16-26(34)32(17-6-7-17)15-22-21(28)14-31(3)29-22/h8-14,17H,6-7,15-16H2,1-5H3
InChIKeyAFMLJLMURCGNKZ-UHFFFAOYSA-N
MW596.54 g/mol
LogP4.20
Rot. Bonds11

About 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-cyclopropylacetamide

2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-cyclopropylacetamide (PubChem CID 24760447) has the molecular formula C26H31Cl2N5O5S and a molecular weight of 596.54 g/mol. Its IUPAC name is 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-cyclopropylacetamide
PubChem CID24760447
Molecular FormulaC26H31Cl2N5O5S
Molecular Weight596.54 g/mol
Exact Mass595.14
IUPAC Name2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-cyclopropylacetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2nn(C)cc2Cl)C2CC2)c2cc(N(C)C)ccc2Cl)cc1OC
InChIInChI=1S/C26H31Cl2N5O5S/c1-30(2)18-8-10-20(27)23(12-18)33(39(35,36)19-9-11-24(37-4)25(13-19)38-5)16-26(34)32(17-6-7-17)15-22-21(28)14-31(3)29-22/h8-14,17H,6-7,15-16H2,1-5H3
InChIKeyAFMLJLMURCGNKZ-UHFFFAOYSA-N
XLogP4.20
TPSA97.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.54
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-N-[(6-methylpyrazin-2-yl)methyl]acetamide
CID 24760021
2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-3-(dimethylamino)anilino]-N,N-diethylacetamide
CID 44580864
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 99956830
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 43875506
N-(5-chloro-2-methoxyphenyl)-3,4-dimethoxy-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1000941
N-[[2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-2-methyl-3H-1,3-thiazol-5-yl]methyl]-N-ethylacetamide
CID 24760521
2-[cyclopropyl-(3,4-dimethoxyphenyl)sulfonylamino]acetic acid
CID 60829007
N-butan-2-yl-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 132759204
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-cyclopentylacetamide
CID 1263762
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-cyclopentylacetamide
CID 999343
N-cyclohexyl-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 92684262

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-cyclopropylacetamide?
The IUPAC name of 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-cyclopropylacetamide (CID 24760447) is 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-cyclopropylacetamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2nn(C)cc2Cl)C2CC2)c2cc(N(C)C)ccc2Cl)cc1OC.
What is the InChIKey of 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-cyclopropylacetamide?
The InChIKey is AFMLJLMURCGNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N5O5S/c1-30(2)18-8-10-20(27)23(12-18)33(39(35,36)19-9-11-24(37-4)25(13-19)38-5)16-26(34)32(17-6-7-17)15-22-21(28)14-31(3)29-22/h8-14,17H,6-7,15-16H2,1-5H3.
What are the key properties of 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-cyclopropylacetamide?
2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-cyclopropylacetamide has a molecular weight of 596.54 g/mol, XLogP of 4.20, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-cyclopropylacetamide is sourced from PubChem (CID 24760447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).