(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide

C29H34ClN3O8S — CID 100614842

IUPAC(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C29H34ClN3O8S/c1-19(29(35)31-2)32(17-20-8-7-9-21(30)14-20)28(34)18-33(24-15-22(38-3)10-12-25(24)39-4)42(36,37)23-11-13-26(40-5)27(16-23)41-6/h7-16,19H,17-18H2,1-6H3,(H,31,35)/t19-/m1/s1
InChIKeyXKNFCPJCYPDYPK-LJQANCHMSA-N
MW620.12 g/mol
LogP3.73
Rot. Bonds13

About (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide

(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 100614842) has the molecular formula C29H34ClN3O8S and a molecular weight of 620.12 g/mol. Its IUPAC name is (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide
PubChem CID100614842
Molecular FormulaC29H34ClN3O8S
Molecular Weight620.12 g/mol
Exact Mass619.18
IUPAC Name(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C29H34ClN3O8S/c1-19(29(35)31-2)32(17-20-8-7-9-21(30)14-20)28(34)18-33(24-15-22(38-3)10-12-25(24)39-4)42(36,37)23-11-13-26(40-5)27(16-23)41-6/h7-16,19H,17-18H2,1-6H3,(H,31,35)/t19-/m1/s1
InChIKeyXKNFCPJCYPDYPK-LJQANCHMSA-N
XLogP3.73
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.12
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 100614864
2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132639142
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132628550
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide
CID 100554868
(2S)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide
CID 125112085
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 100564905
2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132698386
2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-methylpropanamide
CID 132633358
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-methylpropanamide
CID 100613635
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132634531
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125076209
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125065206

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide (CID 100614842) is (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is XKNFCPJCYPDYPK-LJQANCHMSA-N. The full InChI is InChI=1S/C29H34ClN3O8S/c1-19(29(35)31-2)32(17-20-8-7-9-21(30)14-20)28(34)18-33(24-15-22(38-3)10-12-25(24)39-4)42(36,37)23-11-13-26(40-5)27(16-23)41-6/h7-16,19H,17-18H2,1-6H3,(H,31,35)/t19-/m1/s1.
What are the key properties of (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide?
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 620.12 g/mol, XLogP of 3.73, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100614842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).