(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide

C30H34F3N3O4S — CID 125071676

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)[C@H](C)C(=O)NC(C)(C)C
InChIInChI=1S/C30H34F3N3O4S/c1-21-12-9-10-13-23(21)19-35(22(2)28(38)34-29(3,4)5)27(37)20-36(41(39,40)26-16-7-6-8-17-26)25-15-11-14-24(18-25)30(31,32)33/h6-18,22H,19-20H2,1-5H3,(H,34,38)/t22-/m1/s1
InChIKeyCVAANGJASDJQQJ-JOCHJYFZSA-N
MW589.68 g/mol
LogP5.54
Rot. Bonds9

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 125071676) has the molecular formula C30H34F3N3O4S and a molecular weight of 589.68 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID125071676
Molecular FormulaC30H34F3N3O4S
Molecular Weight589.68 g/mol
Exact Mass589.22
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)[C@H](C)C(=O)NC(C)(C)C
InChIInChI=1S/C30H34F3N3O4S/c1-21-12-9-10-13-23(21)19-35(22(2)28(38)34-29(3,4)5)27(37)20-36(41(39,40)26-16-7-6-8-17-26)25-15-11-14-24(18-25)30(31,32)33/h6-18,22H,19-20H2,1-5H3,(H,34,38)/t22-/m1/s1
InChIKeyCVAANGJASDJQQJ-JOCHJYFZSA-N
XLogP5.54
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.68
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132750907
(2R)-N-tert-butyl-2-[(2-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 125100423
2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propan-2-ylpropanamide
CID 132681974
(2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-methylpropanamide
CID 100562174
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133205128
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125093017
N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 132753809
(2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125097773
(2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100656558
N-tert-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132751415
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132750909
(2R)-2-[(2-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125084218

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide (CID 125071676) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide is Cc1ccccc1CN(C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)[C@H](C)C(=O)NC(C)(C)C.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is CVAANGJASDJQQJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H34F3N3O4S/c1-21-12-9-10-13-23(21)19-35(22(2)28(38)34-29(3,4)5)27(37)20-36(41(39,40)26-16-7-6-8-17-26)25-15-11-14-24(18-25)30(31,32)33/h6-18,22H,19-20H2,1-5H3,(H,34,38)/t22-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 589.68 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 125071676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).