2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide

C27H38ClN3O4S — CID 132685551

IUPAC2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
SMILESCCc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)C(CC)C(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C27H38ClN3O4S/c1-6-21-12-16-24(17-13-21)31(36(5,34)35)18-8-9-26(32)30(19-22-10-14-23(28)15-11-22)25(7-2)27(33)29-20(3)4/h10-17,20,25H,6-9,18-19H2,1-5H3,(H,29,33)
InChIKeyGDQTWQITUQUQIU-UHFFFAOYSA-N
MW536.14 g/mol
LogP4.78
Rot. Bonds13

About 2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide

2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132685551) has the molecular formula C27H38ClN3O4S and a molecular weight of 536.14 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
PubChem CID132685551
Molecular FormulaC27H38ClN3O4S
Molecular Weight536.14 g/mol
Exact Mass535.23
IUPAC Name2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
SMILESCCc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)C(CC)C(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C27H38ClN3O4S/c1-6-21-12-16-24(17-13-21)31(36(5,34)35)18-8-9-26(32)30(19-22-10-14-23(28)15-11-22)25(7-2)27(33)29-20(3)4/h10-17,20,25H,6-9,18-19H2,1-5H3,(H,29,33)
InChIKeyGDQTWQITUQUQIU-UHFFFAOYSA-N
XLogP4.78
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.14
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100706980
N-[(4-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132683373
2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132733923
4-(4-chloro-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132684547
(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125073320
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125079983
(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100705959
2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132734443
2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132682371
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125108441
N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133195393
2-[(4-methylphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132678050

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide (CID 132685551) is 2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide is CCc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)C(CC)C(=O)NC(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is GDQTWQITUQUQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN3O4S/c1-6-21-12-16-24(17-13-21)31(36(5,34)35)18-8-9-26(32)30(19-22-10-14-23(28)15-11-22)25(7-2)27(33)29-20(3)4/h10-17,20,25H,6-9,18-19H2,1-5H3,(H,29,33).
What are the key properties of 2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?
2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 536.14 g/mol, XLogP of 4.78, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132685551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).