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

C32H35Cl4N3O4S — CID 100577587

IUPAC(2S)-N-cyclohexyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H35Cl4N3O4S/c1-3-30(32(41)37-25-7-5-4-6-8-25)38(19-22-11-14-28(35)29(36)15-22)31(40)20-39(26-17-23(33)16-24(34)18-26)44(42,43)27-12-9-21(2)10-13-27/h9-18,25,30H,3-8,19-20H2,1-2H3,(H,37,41)/t30-/m0/s1
InChIKeyXHDJUZRRUOWMSA-PMERELPUSA-N
MW699.53 g/mol
LogP8.06
Rot. Bonds11

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

(2S)-N-cyclohexyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide (PubChem CID 100577587) has the molecular formula C32H35Cl4N3O4S and a molecular weight of 699.53 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
PubChem CID100577587
Molecular FormulaC32H35Cl4N3O4S
Molecular Weight699.53 g/mol
Exact Mass697.11
IUPAC Name(2S)-N-cyclohexyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H35Cl4N3O4S/c1-3-30(32(41)37-25-7-5-4-6-8-25)38(19-22-11-14-28(35)29(36)15-22)31(40)20-39(26-17-23(33)16-24(34)18-26)44(42,43)27-12-9-21(2)10-13-27/h9-18,25,30H,3-8,19-20H2,1-2H3,(H,37,41)/t30-/m0/s1
InChIKeyXHDJUZRRUOWMSA-PMERELPUSA-N
XLogP8.06
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.53
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100577304
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132643536
2-[(4-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132643573
(2R)-N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100547753
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 100577358
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 100577350
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]butanamide
CID 100578789
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]butanamide
CID 100580732
(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100579034
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132642765
(2S)-N-cyclohexyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100571332
2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132645442

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide (CID 100577587) is (2S)-N-cyclohexyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide?
The InChIKey is XHDJUZRRUOWMSA-PMERELPUSA-N. The full InChI is InChI=1S/C32H35Cl4N3O4S/c1-3-30(32(41)37-25-7-5-4-6-8-25)38(19-22-11-14-28(35)29(36)15-22)31(40)20-39(26-17-23(33)16-24(34)18-26)44(42,43)27-12-9-21(2)10-13-27/h9-18,25,30H,3-8,19-20H2,1-2H3,(H,37,41)/t30-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide has a molecular weight of 699.53 g/mol, XLogP of 8.06, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 100577587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).