N-[(1R,2R,5R)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]propane-2-sulfonamide

C25H38N4O2S — CID 24749883

IUPACN-[(1R,2R,5R)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]propane-2-sulfonamide
SMILESCN1CCN(CCCN([C@@H]2CC[C@@]3(c4ccc(C#N)cc4)C[C@@H]23)S(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C25H38N4O2S/c1-24(2,3)32(30,31)29(13-5-12-28-16-14-27(4)15-17-28)23-10-11-25(18-22(23)25)21-8-6-20(19-26)7-9-21/h6-9,22-23H,5,10-18H2,1-4H3/t22-,23+,25-/m0/s1
InChIKeyNPYQFRDIDYRHDY-ARNLJNQMSA-N
MW458.67 g/mol
LogP3.05
Rot. Bonds7

About N-[(1R,2R,5R)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]propane-2-sulfonamide

N-[(1R,2R,5R)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]propane-2-sulfonamide (PubChem CID 24749883) has the molecular formula C25H38N4O2S and a molecular weight of 458.67 g/mol. Its IUPAC name is N-[(1R,2R,5R)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(1R,2R,5R)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]propane-2-sulfonamide
PubChem CID24749883
Molecular FormulaC25H38N4O2S
Molecular Weight458.67 g/mol
Exact Mass458.27
IUPAC NameN-[(1R,2R,5R)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]propane-2-sulfonamide
SMILESCN1CCN(CCCN([C@@H]2CC[C@@]3(c4ccc(C#N)cc4)C[C@@H]23)S(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C25H38N4O2S/c1-24(2,3)32(30,31)29(13-5-12-28-16-14-27(4)15-17-28)23-10-11-25(18-22(23)25)21-8-6-20(19-26)7-9-21/h6-9,22-23H,5,10-18H2,1-4H3/t22-,23+,25-/m0/s1
InChIKeyNPYQFRDIDYRHDY-ARNLJNQMSA-N
XLogP3.05
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.67
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2R,5R)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]propane-2-sulfonamide with MolForge

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Related Compounds

4-[(1S,4R,5S)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile
CID 11785761
3-(3-chloro-4-fluorophenyl)-1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea
CID 59681414
1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-2-nitro-5-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea
CID 58619410
1-[(1S,2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 10195667
N-[(2R,5S)-5-(3-bromophenyl)-2-bicyclo[3.1.0]hexanyl]-5-chloro-6-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine;4-[(1S,4R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5-chloro-6-fluoro-1-methylbenzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile
CID 157057254
4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile
CID 67131883
benzonitrile;6,7-dichloro-N-(5-methyl-2-bicyclo[3.1.0]hexanyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,4-dihydroquinazolin-2-amine;propane
CID 143031864
3-(3,4-difluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea
CID 59681067
3-[(1S)-4-(3-piperazin-1-ylpropylamino)-1-bicyclo[3.1.0]hexanyl]benzonitrile
CID 143031878
1-[5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 10238925
methyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate
CID 177042407
4-cyano-N-[3-(4-methylpiperidin-1-yl)propyl]benzenesulfonamide
CID 8844122

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5R)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]propane-2-sulfonamide?
The IUPAC name of N-[(1R,2R,5R)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]propane-2-sulfonamide (CID 24749883) is N-[(1R,2R,5R)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]propane-2-sulfonamide.
What is the SMILES notation for N-[(1R,2R,5R)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]propane-2-sulfonamide?
The canonical SMILES for N-[(1R,2R,5R)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]propane-2-sulfonamide is CN1CCN(CCCN([C@@H]2CC[C@@]3(c4ccc(C#N)cc4)C[C@@H]23)S(=O)(=O)C(C)(C)C)CC1.
What is the InChIKey of N-[(1R,2R,5R)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]propane-2-sulfonamide?
The InChIKey is NPYQFRDIDYRHDY-ARNLJNQMSA-N. The full InChI is InChI=1S/C25H38N4O2S/c1-24(2,3)32(30,31)29(13-5-12-28-16-14-27(4)15-17-28)23-10-11-25(18-22(23)25)21-8-6-20(19-26)7-9-21/h6-9,22-23H,5,10-18H2,1-4H3/t22-,23+,25-/m0/s1.
What are the key properties of N-[(1R,2R,5R)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]propane-2-sulfonamide?
N-[(1R,2R,5R)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]propane-2-sulfonamide has a molecular weight of 458.67 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5R)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]propane-2-sulfonamide is sourced from PubChem (CID 24749883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).