(2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide

C30H33ClF3N3O4S — CID 125077782

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H33ClF3N3O4S/c1-4-21(3)35-29(39)27(5-2)36(19-22-12-9-10-17-26(22)31)28(38)20-37(42(40,41)25-15-7-6-8-16-25)24-14-11-13-23(18-24)30(32,33)34/h6-18,21,27H,4-5,19-20H2,1-3H3,(H,35,39)/t21-,27+/m1/s1
InChIKeyFZNYVYXHLHIZMY-ZBLYBZFDSA-N
MW624.13 g/mol
LogP6.28
Rot. Bonds12

About (2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 125077782) has the molecular formula C30H33ClF3N3O4S and a molecular weight of 624.13 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
PubChem CID125077782
Molecular FormulaC30H33ClF3N3O4S
Molecular Weight624.13 g/mol
Exact Mass623.18
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H33ClF3N3O4S/c1-4-21(3)35-29(39)27(5-2)36(19-22-12-9-10-17-26(22)31)28(38)20-37(42(40,41)25-15-7-6-8-16-25)24-14-11-13-23(18-24)30(32,33)34/h6-18,21,27H,4-5,19-20H2,1-3H3,(H,35,39)/t21-,27+/m1/s1
InChIKeyFZNYVYXHLHIZMY-ZBLYBZFDSA-N
XLogP6.28
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.13
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
CID 100690711
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132757994
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132754476
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132748320
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125103879
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125104176
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132756897
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100689517
(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100679032
(2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125102249
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100689572
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 125075035

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide (CID 125077782) is (2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The InChIKey is FZNYVYXHLHIZMY-ZBLYBZFDSA-N. The full InChI is InChI=1S/C30H33ClF3N3O4S/c1-4-21(3)35-29(39)27(5-2)36(19-22-12-9-10-17-26(22)31)28(38)20-37(42(40,41)25-15-7-6-8-16-25)24-14-11-13-23(18-24)30(32,33)34/h6-18,21,27H,4-5,19-20H2,1-3H3,(H,35,39)/t21-,27+/m1/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 624.13 g/mol, XLogP of 6.28, 12 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)-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 125077782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).