(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C31H38ClN3O4S — CID 125071050

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](CC)C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H38ClN3O4S/c1-5-24-16-18-26(19-17-24)35(40(38,39)27-13-8-7-9-14-27)22-30(36)34(21-25-12-10-11-15-28(25)32)29(6-2)31(37)33-20-23(3)4/h7-19,23,29H,5-6,20-22H2,1-4H3,(H,33,37)/t29-/m1/s1
InChIKeyKCDYMEMJOICKRF-GDLZYMKVSA-N
MW584.18 g/mol
LogP5.68
Rot. Bonds13

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 125071050) has the molecular formula C31H38ClN3O4S and a molecular weight of 584.18 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID125071050
Molecular FormulaC31H38ClN3O4S
Molecular Weight584.18 g/mol
Exact Mass583.23
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](CC)C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H38ClN3O4S/c1-5-24-16-18-26(19-17-24)35(40(38,39)27-13-8-7-9-14-27)22-30(36)34(21-25-12-10-11-15-28(25)32)29(6-2)31(37)33-20-23(3)4/h7-19,23,29H,5-6,20-22H2,1-4H3,(H,33,37)/t29-/m1/s1
InChIKeyKCDYMEMJOICKRF-GDLZYMKVSA-N
XLogP5.68
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.18
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132747243
2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132750179
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132684250
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132739845
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132755973
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132743361
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132743192
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132695697
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132692339
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564408
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132698377
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133258490

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 125071050) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](CC)C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is KCDYMEMJOICKRF-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H38ClN3O4S/c1-5-24-16-18-26(19-17-24)35(40(38,39)27-13-8-7-9-14-27)22-30(36)34(21-25-12-10-11-15-28(25)32)29(6-2)31(37)33-20-23(3)4/h7-19,23,29H,5-6,20-22H2,1-4H3,(H,33,37)/t29-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 584.18 g/mol, XLogP of 5.68, 13 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)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 125071050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).