(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide

C29H31ClF3N3O4S — CID 100722031

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H31ClF3N3O4S/c1-20(2)34-28(38)21(3)35(17-16-22-10-6-4-7-11-22)27(37)19-36(41(39,40)24-12-8-5-9-13-24)23-14-15-26(30)25(18-23)29(31,32)33/h4-15,18,20-21H,16-17,19H2,1-3H3,(H,34,38)/t21-/m0/s1
InChIKeyHHWGGLINTDLUCF-NRFANRHFSA-N
MW610.10 g/mol
LogP5.54
Rot. Bonds11

About (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide (PubChem CID 100722031) has the molecular formula C29H31ClF3N3O4S and a molecular weight of 610.10 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
PubChem CID100722031
Molecular FormulaC29H31ClF3N3O4S
Molecular Weight610.10 g/mol
Exact Mass609.17
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H31ClF3N3O4S/c1-20(2)34-28(38)21(3)35(17-16-22-10-6-4-7-11-22)27(37)19-36(41(39,40)24-12-8-5-9-13-24)23-14-15-26(30)25(18-23)29(31,32)33/h4-15,18,20-21H,16-17,19H2,1-3H3,(H,34,38)/t21-/m0/s1
InChIKeyHHWGGLINTDLUCF-NRFANRHFSA-N
XLogP5.54
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.10
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 100640385
(2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100531717
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100685130
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100685141
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132698533
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132696169
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132687883
(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100721897
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide
CID 125104337
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100535571
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100585332
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125069576

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide (CID 100722031) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The InChIKey is HHWGGLINTDLUCF-NRFANRHFSA-N. The full InChI is InChI=1S/C29H31ClF3N3O4S/c1-20(2)34-28(38)21(3)35(17-16-22-10-6-4-7-11-22)27(37)19-36(41(39,40)24-12-8-5-9-13-24)23-14-15-26(30)25(18-23)29(31,32)33/h4-15,18,20-21H,16-17,19H2,1-3H3,(H,34,38)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide has a molecular weight of 610.10 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100722031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).