(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide

C30H36ClN3O5S — CID 100571717

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36ClN3O5S/c1-4-20-32-30(36)26(5-2)33(21-23-16-18-24(31)19-17-23)29(35)22-34(27-14-10-11-15-28(27)39-6-3)40(37,38)25-12-8-7-9-13-25/h7-19,26H,4-6,20-22H2,1-3H3,(H,32,36)/t26-/m1/s1
InChIKeyGABQVSDCUGDSNX-AREMUKBSSA-N
MW586.15 g/mol
LogP5.27
Rot. Bonds14

About (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100571717) has the molecular formula C30H36ClN3O5S and a molecular weight of 586.15 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID100571717
Molecular FormulaC30H36ClN3O5S
Molecular Weight586.15 g/mol
Exact Mass585.21
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36ClN3O5S/c1-4-20-32-30(36)26(5-2)33(21-23-16-18-24(31)19-17-23)29(35)22-34(27-14-10-11-15-28(27)39-6-3)40(37,38)25-12-8-7-9-13-25/h7-19,26H,4-6,20-22H2,1-3H3,(H,32,36)/t26-/m1/s1
InChIKeyGABQVSDCUGDSNX-AREMUKBSSA-N
XLogP5.27
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.15
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100557868
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100593317
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100571538
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132698419
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100600516
(2R)-2-[benzyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100538195
(2S)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100646914
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
CID 125066194
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
CID 132688727
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-benzylamino]-N-propylbutanamide
CID 100537703
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100506131
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132695235

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide (CID 100571717) is (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is GABQVSDCUGDSNX-AREMUKBSSA-N. The full InChI is InChI=1S/C30H36ClN3O5S/c1-4-20-32-30(36)26(5-2)33(21-23-16-18-24(31)19-17-23)29(35)22-34(27-14-10-11-15-28(27)39-6-3)40(37,38)25-12-8-7-9-13-25/h7-19,26H,4-6,20-22H2,1-3H3,(H,32,36)/t26-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 586.15 g/mol, XLogP of 5.27, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100571717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).