2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide

C28H39N3O4S — CID 132621096

IUPAC2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCC(C)c1ccccc1N(CC(=O)N(Cc1ccccc1)C(C)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C28H39N3O4S/c1-21(2)25-17-11-12-18-26(25)31(36(4,34)35)20-27(32)30(19-23-13-7-5-8-14-23)22(3)28(33)29-24-15-9-6-10-16-24/h5,7-8,11-14,17-18,21-22,24H,6,9-10,15-16,19-20H2,1-4H3,(H,29,33)
InChIKeyTUUPDKBUGVNVPE-UHFFFAOYSA-N
MW513.70 g/mol
LogP4.44
Rot. Bonds10

About 2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide

2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 132621096) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is 2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID132621096
Molecular FormulaC28H39N3O4S
Molecular Weight513.70 g/mol
Exact Mass513.27
IUPAC Name2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCC(C)c1ccccc1N(CC(=O)N(Cc1ccccc1)C(C)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C28H39N3O4S/c1-21(2)25-17-11-12-18-26(25)31(36(4,34)35)20-27(32)30(19-23-13-7-5-8-14-23)22(3)28(33)29-24-15-9-6-10-16-24/h5,7-8,11-14,17-18,21-22,24H,6,9-10,15-16,19-20H2,1-4H3,(H,29,33)
InChIKeyTUUPDKBUGVNVPE-UHFFFAOYSA-N
XLogP4.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132626608
(2S)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100575091
2-[benzyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclohexylpropanamide
CID 132622346
N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide
CID 133174890
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide
CID 132630052
2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132623001
N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide
CID 132625467
N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132619325
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132627052
(2S)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100567495
(2R)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide
CID 100540911
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 133254061

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 132621096) is 2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide is CC(C)c1ccccc1N(CC(=O)N(Cc1ccccc1)C(C)C(=O)NC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is TUUPDKBUGVNVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-21(2)25-17-11-12-18-26(25)31(36(4,34)35)20-27(32)30(19-23-13-7-5-8-14-23)22(3)28(33)29-24-15-9-6-10-16-24/h5,7-8,11-14,17-18,21-22,24H,6,9-10,15-16,19-20H2,1-4H3,(H,29,33).
What are the key properties of 2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide?
2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 513.70 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132621096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).