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

C26H36ClN3O4S — CID 132731570

IUPAC2-[benzyl-[4-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C26H36ClN3O4S/c1-5-24(26(32)28-18-20(2)3)29(19-21-10-7-6-8-11-21)25(31)12-9-17-30(35(4,33)34)23-15-13-22(27)14-16-23/h6-8,10-11,13-16,20,24H,5,9,12,17-19H2,1-4H3,(H,28,32)
InChIKeyQHWBDTSFTMXUBI-UHFFFAOYSA-N
MW522.11 g/mol
LogP4.47
Rot. Bonds13

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

2-[benzyl-[4-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132731570) has the molecular formula C26H36ClN3O4S and a molecular weight of 522.11 g/mol. Its IUPAC name is 2-[benzyl-[4-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[benzyl-[4-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132731570
Molecular FormulaC26H36ClN3O4S
Molecular Weight522.11 g/mol
Exact Mass521.21
IUPAC Name2-[benzyl-[4-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C26H36ClN3O4S/c1-5-24(26(32)28-18-20(2)3)29(19-21-10-7-6-8-11-21)25(31)12-9-17-30(35(4,33)34)23-15-13-22(27)14-16-23/h6-8,10-11,13-16,20,24H,5,9,12,17-19H2,1-4H3,(H,28,32)
InChIKeyQHWBDTSFTMXUBI-UHFFFAOYSA-N
XLogP4.47
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.11
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[4-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132681239
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132739006
N-[(4-chlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125085038
(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100705959
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125079983
4-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133174200
N-benzyl-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100741487
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 132683294
(2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636709
N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide
CID 125102709
2-[(4-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132739013
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132747596

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[4-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[benzyl-[4-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide (CID 132731570) is 2-[benzyl-[4-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[benzyl-[4-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[benzyl-[4-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[4-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is QHWBDTSFTMXUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O4S/c1-5-24(26(32)28-18-20(2)3)29(19-21-10-7-6-8-11-21)25(31)12-9-17-30(35(4,33)34)23-15-13-22(27)14-16-23/h6-8,10-11,13-16,20,24H,5,9,12,17-19H2,1-4H3,(H,28,32).
What are the key properties of 2-[benzyl-[4-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide?
2-[benzyl-[4-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 522.11 g/mol, XLogP of 4.47, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[4-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132731570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).