N-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

C36H39Cl2N3O4S — CID 133258084

IUPACN-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H39Cl2N3O4S/c1-4-5-19-39-36(43)34(20-28-9-7-6-8-10-28)40(24-29-15-11-26(2)12-16-29)35(42)25-41(32-22-30(37)21-31(38)23-32)46(44,45)33-17-13-27(3)14-18-33/h6-18,21-23,34H,4-5,19-20,24-25H2,1-3H3,(H,39,43)
InChIKeyFCGSHXFQJQPNIT-UHFFFAOYSA-N
MW680.70 g/mol
LogP7.36
Rot. Bonds14

About N-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

N-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133258084) has the molecular formula C36H39Cl2N3O4S and a molecular weight of 680.70 g/mol. Its IUPAC name is N-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133258084
Molecular FormulaC36H39Cl2N3O4S
Molecular Weight680.70 g/mol
Exact Mass679.20
IUPAC NameN-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H39Cl2N3O4S/c1-4-5-19-39-36(43)34(20-28-9-7-6-8-10-28)40(24-29-15-11-26(2)12-16-29)35(42)25-41(32-22-30(37)21-31(38)23-32)46(44,45)33-17-13-27(3)14-18-33/h6-18,21-23,34H,4-5,19-20,24-25H2,1-3H3,(H,39,43)
InChIKeyFCGSHXFQJQPNIT-UHFFFAOYSA-N
XLogP7.36
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.70
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100633719
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-benzylamino]-N-butyl-3-phenylpropanamide
CID 133152442
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133231461
(2S)-2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100665511
(2R)-N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100633337
(2R)-N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100600416
N-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133206744
(2R)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100580515
(2S)-N-butyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100600125
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100599412
(2R)-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100685034
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100632963

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133258084) is N-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is FCGSHXFQJQPNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39Cl2N3O4S/c1-4-5-19-39-36(43)34(20-28-9-7-6-8-10-28)40(24-29-15-11-26(2)12-16-29)35(42)25-41(32-22-30(37)21-31(38)23-32)46(44,45)33-17-13-27(3)14-18-33/h6-18,21-23,34H,4-5,19-20,24-25H2,1-3H3,(H,39,43).
What are the key properties of N-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
N-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 680.70 g/mol, XLogP of 7.36, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133258084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).