(2R)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

C33H39Cl2N3O4S — CID 100540844

IUPAC(2R)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H39Cl2N3O4S/c1-4-30(33(40)36-27-11-6-5-7-12-27)37(21-25-10-8-9-24(3)19-25)32(39)22-38(31-20-26(34)15-18-29(31)35)43(41,42)28-16-13-23(2)14-17-28/h8-10,13-20,27,30H,4-7,11-12,21-22H2,1-3H3,(H,36,40)/t30-/m1/s1
InChIKeyBKKOQMLMKYNNIR-SSEXGKCCSA-N
MW644.67 g/mol
LogP7.06
Rot. Bonds11

About (2R)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

(2R)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 100540844) has the molecular formula C33H39Cl2N3O4S and a molecular weight of 644.67 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
PubChem CID100540844
Molecular FormulaC33H39Cl2N3O4S
Molecular Weight644.67 g/mol
Exact Mass643.20
IUPAC Name(2R)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H39Cl2N3O4S/c1-4-30(33(40)36-27-11-6-5-7-12-27)37(21-25-10-8-9-24(3)19-25)32(39)22-38(31-20-26(34)15-18-29(31)35)43(41,42)28-16-13-23(2)14-17-28/h8-10,13-20,27,30H,4-7,11-12,21-22H2,1-3H3,(H,36,40)/t30-/m1/s1
InChIKeyBKKOQMLMKYNNIR-SSEXGKCCSA-N
XLogP7.06
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.67
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100536673
2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198446
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125100245
2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132695629
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 100527214
(2S)-2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100599136
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100539648
2-[benzyl-[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132637409
N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132636222
2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640706
N-cyclohexyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132633621
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125073234

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (CID 100540844) is (2R)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The InChIKey is BKKOQMLMKYNNIR-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H39Cl2N3O4S/c1-4-30(33(40)36-27-11-6-5-7-12-27)37(21-25-10-8-9-24(3)19-25)32(39)22-38(31-20-26(34)15-18-29(31)35)43(41,42)28-16-13-23(2)14-17-28/h8-10,13-20,27,30H,4-7,11-12,21-22H2,1-3H3,(H,36,40)/t30-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
(2R)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 644.67 g/mol, XLogP of 7.06, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100540844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).