(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

C29H34ClN3O5S — CID 125061467

IUPAC(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C29H34ClN3O5S/c1-21(28(35)31-29(2,3)4)32(19-22-11-15-25(38-5)16-12-22)27(34)20-33(24-9-7-6-8-10-24)39(36,37)26-17-13-23(30)14-18-26/h6-18,21H,19-20H2,1-5H3,(H,31,35)/t21-/m1/s1
InChIKeyXCOAWIYQQQJEEZ-OAQYLSRUSA-N
MW572.13 g/mol
LogP4.88
Rot. Bonds10

About (2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (PubChem CID 125061467) has the molecular formula C29H34ClN3O5S and a molecular weight of 572.13 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
PubChem CID125061467
Molecular FormulaC29H34ClN3O5S
Molecular Weight572.13 g/mol
Exact Mass571.19
IUPAC Name(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C29H34ClN3O5S/c1-21(28(35)31-29(2,3)4)32(19-22-11-15-25(38-5)16-12-22)27(34)20-33(24-9-7-6-8-10-24)39(36,37)26-17-13-23(30)14-18-26/h6-18,21H,19-20H2,1-5H3,(H,31,35)/t21-/m1/s1
InChIKeyXCOAWIYQQQJEEZ-OAQYLSRUSA-N
XLogP4.88
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.13
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132742681
N-tert-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132747466
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132742678
2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133146259
2-[(4-bromophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133146248
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132751770
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132739987
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125060514
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132743987
(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125059800
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125082720
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132743541

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (CID 125061467) is (2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is COc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is XCOAWIYQQQJEEZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H34ClN3O5S/c1-21(28(35)31-29(2,3)4)32(19-22-11-15-25(38-5)16-12-22)27(34)20-33(24-9-7-6-8-10-24)39(36,37)26-17-13-23(30)14-18-26/h6-18,21H,19-20H2,1-5H3,(H,31,35)/t21-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 572.13 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125061467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).