2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C27H38ClN3O5S — CID 132739006

IUPAC2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C27H38ClN3O5S/c1-6-25(27(33)29-18-20(2)3)30(19-21-9-15-24(36-4)16-10-21)26(32)8-7-17-31(37(5,34)35)23-13-11-22(28)12-14-23/h9-16,20,25H,6-8,17-19H2,1-5H3,(H,29,33)
InChIKeyLEOKDLDSQYRONU-UHFFFAOYSA-N
MW552.14 g/mol
LogP4.47
Rot. Bonds14

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

2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132739006) has the molecular formula C27H38ClN3O5S and a molecular weight of 552.14 g/mol. Its IUPAC name is 2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132739006
Molecular FormulaC27H38ClN3O5S
Molecular Weight552.14 g/mol
Exact Mass551.22
IUPAC Name2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C27H38ClN3O5S/c1-6-25(27(33)29-18-20(2)3)30(19-21-9-15-24(36-4)16-10-21)26(32)8-7-17-31(37(5,34)35)23-13-11-22(28)12-14-23/h9-16,20,25H,6-8,17-19H2,1-5H3,(H,29,33)
InChIKeyLEOKDLDSQYRONU-UHFFFAOYSA-N
XLogP4.47
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.14
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125068543
2-[(4-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132739013
2-[benzyl-[4-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132731570
2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132732189
(2R)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100506772
(2R)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100506750
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132747596
2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132737360
2-[(4-chlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
CID 132629322
(2R)-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100501923
2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132734443
(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125091898

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 132739006) is 2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is LEOKDLDSQYRONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN3O5S/c1-6-25(27(33)29-18-20(2)3)30(19-21-9-15-24(36-4)16-10-21)26(32)8-7-17-31(37(5,34)35)23-13-11-22(28)12-14-23/h9-16,20,25H,6-8,17-19H2,1-5H3,(H,29,33).
What are the key properties of 2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 552.14 g/mol, XLogP of 4.47, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132739006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).