N-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide

C28H40ClN3O5S — CID 132742421

IUPACN-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O
InChIInChI=1S/C28H40ClN3O5S/c1-6-8-16-30-28(34)25(7-2)31(20-22-11-9-12-24(18-22)37-4)27(33)13-10-17-32(38(5,35)36)26-19-23(29)15-14-21(26)3/h9,11-12,14-15,18-19,25H,6-8,10,13,16-17,20H2,1-5H3,(H,30,34)
InChIKeyAWSURYUZNPCZGC-UHFFFAOYSA-N
MW566.16 g/mol
LogP4.93
Rot. Bonds15

About N-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide

N-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide (PubChem CID 132742421) has the molecular formula C28H40ClN3O5S and a molecular weight of 566.16 g/mol. Its IUPAC name is N-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
PubChem CID132742421
Molecular FormulaC28H40ClN3O5S
Molecular Weight566.16 g/mol
Exact Mass565.24
IUPAC NameN-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O
InChIInChI=1S/C28H40ClN3O5S/c1-6-8-16-30-28(34)25(7-2)31(20-22-11-9-12-24(18-22)37-4)27(33)13-10-17-32(38(5,35)36)26-19-23(29)15-14-21(26)3/h9,11-12,14-15,18-19,25H,6-8,10,13,16-17,20H2,1-5H3,(H,30,34)
InChIKeyAWSURYUZNPCZGC-UHFFFAOYSA-N
XLogP4.93
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.16
LogP ≤ 54.93
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-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132631690
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125106739
(2S)-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100500566
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132685984
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125047470
(2R)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100506750
(2S)-2-[(3-methoxyphenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 100501828
(2S)-N-[(2R)-butan-2-yl]-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125096163
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100520979
2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132739008
2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132742391
(2S)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100593986

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of N-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide (CID 132742421) is N-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is AWSURYUZNPCZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClN3O5S/c1-6-8-16-30-28(34)25(7-2)31(20-22-11-9-12-24(18-22)37-4)27(33)13-10-17-32(38(5,35)36)26-19-23(29)15-14-21(26)3/h9,11-12,14-15,18-19,25H,6-8,10,13,16-17,20H2,1-5H3,(H,30,34).
What are the key properties of N-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
N-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 566.16 g/mol, XLogP of 4.93, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132742421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).