2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide

C29H25F3N2O3S — CID 94862279

IUPAC2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
SMILESCc1ccccc1[C@@H](NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25F3N2O3S/c1-21-11-8-9-18-26(21)28(22-12-4-2-5-13-22)33-27(35)20-34(38(36,37)25-16-6-3-7-17-25)24-15-10-14-23(19-24)29(30,31)32/h2-19,28H,20H2,1H3,(H,33,35)/t28-/m0/s1
InChIKeyNQFCPJMDGMKPRJ-NDEPHWFRSA-N
MW538.59 g/mol
LogP6.11
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide

2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide (PubChem CID 94862279) has the molecular formula C29H25F3N2O3S and a molecular weight of 538.59 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
PubChem CID94862279
Molecular FormulaC29H25F3N2O3S
Molecular Weight538.59 g/mol
Exact Mass538.15
IUPAC Name2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
SMILESCc1ccccc1[C@@H](NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25F3N2O3S/c1-21-11-8-9-18-26(21)28(22-12-4-2-5-13-22)33-27(35)20-34(38(36,37)25-16-6-3-7-17-25)24-15-10-14-23(19-24)29(30,31)32/h2-19,28H,20H2,1H3,(H,33,35)/t28-/m0/s1
InChIKeyNQFCPJMDGMKPRJ-NDEPHWFRSA-N
XLogP6.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 43900572
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 28632472
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 30303863
N-[(R)-(2-methylphenyl)-phenylmethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30305741
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
CID 30305238
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
CID 94863974
2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 30306626
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-methylphenyl)acetamide
CID 30169726
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 30304561
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 43886580
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 43906032
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 92671427

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide (CID 94862279) is 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide is Cc1ccccc1[C@@H](NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide?
The InChIKey is NQFCPJMDGMKPRJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H25F3N2O3S/c1-21-11-8-9-18-26(21)28(22-12-4-2-5-13-22)33-27(35)20-34(38(36,37)25-16-6-3-7-17-25)24-15-10-14-23(19-24)29(30,31)32/h2-19,28H,20H2,1H3,(H,33,35)/t28-/m0/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide?
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide has a molecular weight of 538.59 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide is sourced from PubChem (CID 94862279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).