N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C30H36ClN3O5S — CID 133258500

IUPACN-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C30H36ClN3O5S/c1-4-5-19-32-30(36)27(20-23-13-7-6-8-14-23)33(21-24-15-9-10-16-25(24)31)29(35)22-34(40(3,37)38)26-17-11-12-18-28(26)39-2/h6-18,27H,4-5,19-22H2,1-3H3,(H,32,36)
InChIKeyXPJJUVZMKJDFFE-UHFFFAOYSA-N
MW586.15 g/mol
LogP4.67
Rot. Bonds14

About N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133258500) has the molecular formula C30H36ClN3O5S and a molecular weight of 586.15 g/mol. Its IUPAC name is N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133258500
Molecular FormulaC30H36ClN3O5S
Molecular Weight586.15 g/mol
Exact Mass585.21
IUPAC NameN-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C30H36ClN3O5S/c1-4-5-19-32-30(36)27(20-23-13-7-6-8-14-23)33(21-24-15-9-10-16-25(24)31)29(35)22-34(40(3,37)38)26-17-11-12-18-28(26)39-2/h6-18,27H,4-5,19-22H2,1-3H3,(H,32,36)
InChIKeyXPJJUVZMKJDFFE-UHFFFAOYSA-N
XLogP4.67
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.15
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132630590
(2R)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100608915
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258435
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100636602
N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133231922
2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171371
(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100609572
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258501
(2R)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide
CID 100610980
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide
CID 133258520
(2S)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100581321
2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133200725

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 133258500) is N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is XPJJUVZMKJDFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O5S/c1-4-5-19-32-30(36)27(20-23-13-7-6-8-14-23)33(21-24-15-9-10-16-25(24)31)29(35)22-34(40(3,37)38)26-17-11-12-18-28(26)39-2/h6-18,27H,4-5,19-22H2,1-3H3,(H,32,36).
What are the key properties of N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 586.15 g/mol, XLogP of 4.67, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133258500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).