N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide

C23H30N2O4S — CID 92647501

IUPACN-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
SMILESC=CCN(c1ccc(C(=O)N[C@@H](CC(C)C)c2ccc(OC)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C23H30N2O4S/c1-6-15-25(30(5,27)28)20-11-7-19(8-12-20)23(26)24-22(16-17(2)3)18-9-13-21(29-4)14-10-18/h6-14,17,22H,1,15-16H2,2-5H3,(H,24,26)/t22-/m0/s1
InChIKeyRIDFETDGBMJJGW-QFIPXVFZSA-N
MW430.57 g/mol
LogP4.16
Rot. Bonds10

About N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide

N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide (PubChem CID 92647501) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
PubChem CID92647501
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC NameN-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
SMILESC=CCN(c1ccc(C(=O)N[C@@H](CC(C)C)c2ccc(OC)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C23H30N2O4S/c1-6-15-25(30(5,27)28)20-11-7-19(8-12-20)23(26)24-22(16-17(2)3)18-9-13-21(29-4)14-10-18/h6-14,17,22H,1,15-16H2,2-5H3,(H,24,26)/t22-/m0/s1
InChIKeyRIDFETDGBMJJGW-QFIPXVFZSA-N
XLogP4.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[dimethylsulfamoyl(methyl)amino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 92673224
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
CID 92679749
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-methylbenzamide
CID 28631733
4-iodo-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 43875821
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 38002269
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)acetamide
CID 92673488
N-[1-(4-methoxyphenyl)-3-methylbutyl]-3,4-dimethylbenzamide
CID 133202746
N-(3-methyl-1-phenylbutyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 43907434
N-[1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 43915575
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 94019164
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]butanamide
CID 133201591
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 46763931

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide?
The IUPAC name of N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide (CID 92647501) is N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide.
What is the SMILES notation for N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide?
The canonical SMILES for N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide is C=CCN(c1ccc(C(=O)N[C@@H](CC(C)C)c2ccc(OC)cc2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide?
The InChIKey is RIDFETDGBMJJGW-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-6-15-25(30(5,27)28)20-11-7-19(8-12-20)23(26)24-22(16-17(2)3)18-9-13-21(29-4)14-10-18/h6-14,17,22H,1,15-16H2,2-5H3,(H,24,26)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide?
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide has a molecular weight of 430.57 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide is sourced from PubChem (CID 92647501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).