(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

C32H36Cl3N3O4S — CID 100570663

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H36Cl3N3O4S/c1-3-30(32(40)36-25-10-6-4-7-11-25)37(20-23-15-16-24(33)18-29(23)35)31(39)21-38(26-17-14-22(2)28(34)19-26)43(41,42)27-12-8-5-9-13-27/h5,8-9,12-19,25,30H,3-4,6-7,10-11,20-21H2,1-2H3,(H,36,40)/t30-/m1/s1
InChIKeyDPJFYTZCTRYOQH-SSEXGKCCSA-N
MW665.08 g/mol
LogP7.41
Rot. Bonds11

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100570663) has the molecular formula C32H36Cl3N3O4S and a molecular weight of 665.08 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100570663
Molecular FormulaC32H36Cl3N3O4S
Molecular Weight665.08 g/mol
Exact Mass663.15
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H36Cl3N3O4S/c1-3-30(32(40)36-25-10-6-4-7-11-25)37(20-23-15-16-24(33)18-29(23)35)31(39)21-38(26-17-14-22(2)28(34)19-26)43(41,42)27-12-8-5-9-13-27/h5,8-9,12-19,25,30H,3-4,6-7,10-11,20-21H2,1-2H3,(H,36,40)/t30-/m1/s1
InChIKeyDPJFYTZCTRYOQH-SSEXGKCCSA-N
XLogP7.41
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.08
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132645476
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100569993
(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100569986
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100557127
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132636116
(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100570527
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132694903
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100570455
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132647241
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125069322
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100577004
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132643558

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100570663) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is DPJFYTZCTRYOQH-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H36Cl3N3O4S/c1-3-30(32(40)36-25-10-6-4-7-11-25)37(20-23-15-16-24(33)18-29(23)35)31(39)21-38(26-17-14-22(2)28(34)19-26)43(41,42)27-12-8-5-9-13-27/h5,8-9,12-19,25,30H,3-4,6-7,10-11,20-21H2,1-2H3,(H,36,40)/t30-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 665.08 g/mol, XLogP of 7.41, 11 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)-3-chloro-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100570663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).