N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide

C24H37N3O4S — CID 51887332

IUPACN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)CC2)c1
InChIInChI=1S/C24H37N3O4S/c1-17-8-9-19(3)22(16-17)32(30,31)27-14-12-26(13-15-27)24(29)11-10-23(28)25-21-7-5-6-18(2)20(21)4/h8-9,16,18,20-21H,5-7,10-15H2,1-4H3,(H,25,28)/t18-,20+,21-/m1/s1
InChIKeyRLFVTGKFWMCULP-HLAWJBBLSA-N
MW463.64 g/mol
LogP2.86
Rot. Bonds6

About N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide (PubChem CID 51887332) has the molecular formula C24H37N3O4S and a molecular weight of 463.64 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
PubChem CID51887332
Molecular FormulaC24H37N3O4S
Molecular Weight463.64 g/mol
Exact Mass463.25
IUPAC NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)CC2)c1
InChIInChI=1S/C24H37N3O4S/c1-17-8-9-19(3)22(16-17)32(30,31)27-14-12-26(13-15-27)24(29)11-10-23(28)25-21-7-5-6-18(2)20(21)4/h8-9,16,18,20-21H,5-7,10-15H2,1-4H3,(H,25,28)/t18-,20+,21-/m1/s1
InChIKeyRLFVTGKFWMCULP-HLAWJBBLSA-N
XLogP2.86
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.64
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide with MolForge

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Related Compounds

4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(oxan-3-yl)-4-oxobutanamide
CID 56559474
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
3-cyclopentyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 7979894
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2568502
1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27514748
N-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
CID 42948890
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1-phenylcyclobutyl)butanamide
CID 56684918
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(furan-2-ylmethyl)-4-oxobutanamide
CID 27650062
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 41056658
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 11919996
(2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11932663

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide (CID 51887332) is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)CC2)c1.
What is the InChIKey of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The InChIKey is RLFVTGKFWMCULP-HLAWJBBLSA-N. The full InChI is InChI=1S/C24H37N3O4S/c1-17-8-9-19(3)22(16-17)32(30,31)27-14-12-26(13-15-27)24(29)11-10-23(28)25-21-7-5-6-18(2)20(21)4/h8-9,16,18,20-21H,5-7,10-15H2,1-4H3,(H,25,28)/t18-,20+,21-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide has a molecular weight of 463.64 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 51887332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).