2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide

C29H34ClN3O5S — CID 46767696

IUPAC2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C29H34ClN3O5S/c1-37-27-15-14-26(18-28(27)38-2)39(35,36)33(25-12-10-24(30)11-13-25)21-29(34)31-19-22-6-8-23(9-7-22)20-32-16-4-3-5-17-32/h6-15,18H,3-5,16-17,19-21H2,1-2H3,(H,31,34)
InChIKeyDHPYHTJWRWSXBI-UHFFFAOYSA-N
MW572.13 g/mol
LogP4.85
Rot. Bonds11

About 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide

2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 46767696) has the molecular formula C29H34ClN3O5S and a molecular weight of 572.13 g/mol. Its IUPAC name is 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID46767696
Molecular FormulaC29H34ClN3O5S
Molecular Weight572.13 g/mol
Exact Mass571.19
IUPAC Name2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C29H34ClN3O5S/c1-37-27-15-14-26(18-28(27)38-2)39(35,36)33(25-12-10-24(30)11-13-25)21-29(34)31-19-22-6-8-23(9-7-22)20-32-16-4-3-5-17-32/h6-15,18H,3-5,16-17,19-21H2,1-2H3,(H,31,34)
InChIKeyDHPYHTJWRWSXBI-UHFFFAOYSA-N
XLogP4.85
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.13
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767173
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767534
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767630
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 1118204
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide
CID 43898830
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767550
N-[(3,4-dimethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 92676228
N-[(4-chlorophenyl)methyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 30263600
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-morpholin-4-ylphenyl)methyl]acetamide
CID 43900215
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767051
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(4-chlorophenyl)methyl]acetamide
CID 1336185
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 43898819

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide (CID 46767696) is 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is DHPYHTJWRWSXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O5S/c1-37-27-15-14-26(18-28(27)38-2)39(35,36)33(25-12-10-24(30)11-13-25)21-29(34)31-19-22-6-8-23(9-7-22)20-32-16-4-3-5-17-32/h6-15,18H,3-5,16-17,19-21H2,1-2H3,(H,31,34).
What are the key properties of 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 572.13 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 46767696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).