N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-2-phenylanilino)butanamide

C24H30N2O3S — CID 100501037

IUPACN-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-2-phenylanilino)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)NCC1=CCCCC1)c1ccccc1-c1ccccc1
InChIInChI=1S/C24H30N2O3S/c1-30(28,29)26(18-10-17-24(27)25-19-20-11-4-2-5-12-20)23-16-9-8-15-22(23)21-13-6-3-7-14-21/h3,6-9,11,13-16H,2,4-5,10,12,17-19H2,1H3,(H,25,27)
InChIKeyDJUXMVJNSVHWSE-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.52
Rot. Bonds9

About N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-2-phenylanilino)butanamide

N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-2-phenylanilino)butanamide (PubChem CID 100501037) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-2-phenylanilino)butanamide.

Molecular Properties

Compound NameN-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-2-phenylanilino)butanamide
PubChem CID100501037
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC NameN-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-2-phenylanilino)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)NCC1=CCCCC1)c1ccccc1-c1ccccc1
InChIInChI=1S/C24H30N2O3S/c1-30(28,29)26(18-10-17-24(27)25-19-20-11-4-2-5-12-20)23-16-9-8-15-22(23)21-13-6-3-7-14-21/h3,6-9,11,13-16H,2,4-5,10,12,17-19H2,1H3,(H,25,27)
InChIKeyDJUXMVJNSVHWSE-UHFFFAOYSA-N
XLogP4.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide
CID 100501784
2-[2-(cyclohexen-1-yl)-N-methylsulfonylanilino]acetic acid
CID 156598485
N-[(4-chlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 9173648
3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-[(2-fluorophenyl)methyl]propanamide
CID 113137549
N-(furan-2-ylmethyl)-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 53288249
N-benzyl-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 21368306
N-benzyl-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285343
4-(2-methoxy-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)butanamide
CID 53288641
4-(2-fluoro-N-methylsulfonylanilino)-N-(furan-2-ylmethyl)butanamide
CID 53287962
4-(2-methyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53288213
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 53287737
4-(4-fluoro-N-methylsulfonylanilino)-N-(2-phenylphenyl)butanamide
CID 21173638

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-2-phenylanilino)butanamide?
The IUPAC name of N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-2-phenylanilino)butanamide (CID 100501037) is N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-2-phenylanilino)butanamide.
What is the SMILES notation for N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-2-phenylanilino)butanamide?
The canonical SMILES for N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-2-phenylanilino)butanamide is CS(=O)(=O)N(CCCC(=O)NCC1=CCCCC1)c1ccccc1-c1ccccc1.
What is the InChIKey of N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-2-phenylanilino)butanamide?
The InChIKey is DJUXMVJNSVHWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-30(28,29)26(18-10-17-24(27)25-19-20-11-4-2-5-12-20)23-16-9-8-15-22(23)21-13-6-3-7-14-21/h3,6-9,11,13-16H,2,4-5,10,12,17-19H2,1H3,(H,25,27).
What are the key properties of N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-2-phenylanilino)butanamide?
N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-2-phenylanilino)butanamide has a molecular weight of 426.58 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-2-phenylanilino)butanamide is sourced from PubChem (CID 100501037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).