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

C29H34ClN3O5S — CID 132743987

IUPACN-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(C)C(=O)NC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C29H34ClN3O5S/c1-21(28(35)31-29(2,3)4)32(19-22-11-9-10-14-26(22)30)27(34)20-33(23-12-7-6-8-13-23)39(36,37)25-17-15-24(38-5)16-18-25/h6-18,21H,19-20H2,1-5H3,(H,31,35)
InChIKeyXVEVRDJTVKFDGB-UHFFFAOYSA-N
MW572.13 g/mol
LogP4.88
Rot. Bonds10

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

N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 132743987) has the molecular formula C29H34ClN3O5S and a molecular weight of 572.13 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID132743987
Molecular FormulaC29H34ClN3O5S
Molecular Weight572.13 g/mol
Exact Mass571.19
IUPAC NameN-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(C)C(=O)NC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C29H34ClN3O5S/c1-21(28(35)31-29(2,3)4)32(19-22-11-9-10-14-26(22)30)27(34)20-33(23-12-7-6-8-13-23)39(36,37)25-17-15-24(38-5)16-18-25/h6-18,21H,19-20H2,1-5H3,(H,31,35)
InChIKeyXVEVRDJTVKFDGB-UHFFFAOYSA-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-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132747484
(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125059800
2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132684644
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125106377
N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132742681
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125061467
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132751770
(2R)-N-tert-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 125060523
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125095427
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132742678
2-[(4-bromophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133146248
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132743918

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 132743987) is N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(C)C(=O)NC(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is XVEVRDJTVKFDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O5S/c1-21(28(35)31-29(2,3)4)32(19-22-11-9-10-14-26(22)30)27(34)20-33(23-12-7-6-8-13-23)39(36,37)25-17-15-24(38-5)16-18-25/h6-18,21H,19-20H2,1-5H3,(H,31,35).
What are the key properties of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]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 N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132743987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).