(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide

C32H37Cl2N3O4S — CID 125051713

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C32H37Cl2N3O4S/c1-3-23-17-19-25(20-18-23)37(42(40,41)26-13-6-5-7-14-26)22-31(38)36(21-27-28(33)15-10-16-29(27)34)30(4-2)32(39)35-24-11-8-9-12-24/h5-7,10,13-20,24,30H,3-4,8-9,11-12,21-22H2,1-2H3,(H,35,39)/t30-/m1/s1
InChIKeyDDDPQQURUUUFKT-SSEXGKCCSA-N
MW630.64 g/mol
LogP6.62
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide (PubChem CID 125051713) has the molecular formula C32H37Cl2N3O4S and a molecular weight of 630.64 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
PubChem CID125051713
Molecular FormulaC32H37Cl2N3O4S
Molecular Weight630.64 g/mol
Exact Mass629.19
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C32H37Cl2N3O4S/c1-3-23-17-19-25(20-18-23)37(42(40,41)26-13-6-5-7-14-26)22-31(38)36(21-27-28(33)15-10-16-29(27)34)30(4-2)32(39)35-24-11-8-9-12-24/h5-7,10,13-20,24,30H,3-4,8-9,11-12,21-22H2,1-2H3,(H,35,39)/t30-/m1/s1
InChIKeyDDDPQQURUUUFKT-SSEXGKCCSA-N
XLogP6.62
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.64
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132647559
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132641488
(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100583260
(2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100587055
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100585376
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 100525274
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100578900
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132642744
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132642725
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100582921
(2S)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100583047
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132638492

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide (CID 125051713) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide is CCc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The InChIKey is DDDPQQURUUUFKT-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H37Cl2N3O4S/c1-3-23-17-19-25(20-18-23)37(42(40,41)26-13-6-5-7-14-26)22-31(38)36(21-27-28(33)15-10-16-29(27)34)30(4-2)32(39)35-24-11-8-9-12-24/h5-7,10,13-20,24,30H,3-4,8-9,11-12,21-22H2,1-2H3,(H,35,39)/t30-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide has a molecular weight of 630.64 g/mol, XLogP of 6.62, 12 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]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 125051713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).