N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide

C25H28N2O3S — CID 94016012

IUPACN-[(1S)-1-(2,4-dimethylphenyl)ethyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccc(C)cc3C)cc2C)cc1
InChIInChI=1S/C25H28N2O3S/c1-16-6-10-22(11-7-16)31(29,30)27-24-13-9-21(15-19(24)4)25(28)26-20(5)23-12-8-17(2)14-18(23)3/h6-15,20,27H,1-5H3,(H,26,28)/t20-/m0/s1
InChIKeyPTFLPJOSVGMDPT-FQEVSTJZSA-N
MW436.58 g/mol
LogP5.21
Rot. Bonds6

About N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide

N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 94016012) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-dimethylphenyl)ethyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID94016012
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC NameN-[(1S)-1-(2,4-dimethylphenyl)ethyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccc(C)cc3C)cc2C)cc1
InChIInChI=1S/C25H28N2O3S/c1-16-6-10-22(11-7-16)31(29,30)27-24-13-9-21(15-19(24)4)25(28)26-20(5)23-12-8-17(2)14-18(23)3/h6-15,20,27H,1-5H3,(H,26,28)/t20-/m0/s1
InChIKeyPTFLPJOSVGMDPT-FQEVSTJZSA-N
XLogP5.21
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,4-dimethylphenyl)ethyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 46770080
4-(benzenesulfonamido)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-3-methylbenzamide
CID 92684420
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methyl-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 93487088
3-chloro-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 92671799
N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 132670931
N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 133186498
4-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[1-(4-methylphenyl)ethyl]benzamide
CID 132671525
N,3-dimethyl-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 41465640
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(methanesulfonamido)-3-methylbenzamide
CID 99130877
4-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-propan-2-ylbenzamide
CID 99842338
3-(benzenesulfonamido)-4-methyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133217988
3-(benzenesulfonamido)-4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 99955648

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide (CID 94016012) is N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccc(C)cc3C)cc2C)cc1.
What is the InChIKey of N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is PTFLPJOSVGMDPT-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-16-6-10-22(11-7-16)31(29,30)27-24-13-9-21(15-19(24)4)25(28)26-20(5)23-12-8-17(2)14-18(23)3/h6-15,20,27H,1-5H3,(H,26,28)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide?
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 436.58 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 94016012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).