4-chloro-N-[(4-cyanophenyl)methyl]-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]benzenesulfonamide

C22H25ClN2O3S — CID 66669609

IUPAC4-chloro-N-[(4-cyanophenyl)methyl]-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]benzenesulfonamide
SMILESN#Cc1ccc(CN([C@H]2CCCCC[C@@H]2CO)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H25ClN2O3S/c23-20-10-12-21(13-11-20)29(27,28)25(15-18-8-6-17(14-24)7-9-18)22-5-3-1-2-4-19(22)16-26/h6-13,19,22,26H,1-5,15-16H2/t19-,22+/m1/s1
InChIKeyMMUVGNMHJRKPCS-KNQAVFIVSA-N
MW432.97 g/mol
LogP4.34
Rot. Bonds6

About 4-chloro-N-[(4-cyanophenyl)methyl]-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]benzenesulfonamide

4-chloro-N-[(4-cyanophenyl)methyl]-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]benzenesulfonamide (PubChem CID 66669609) has the molecular formula C22H25ClN2O3S and a molecular weight of 432.97 g/mol. Its IUPAC name is 4-chloro-N-[(4-cyanophenyl)methyl]-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(4-cyanophenyl)methyl]-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]benzenesulfonamide
PubChem CID66669609
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC Name4-chloro-N-[(4-cyanophenyl)methyl]-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]benzenesulfonamide
SMILESN#Cc1ccc(CN([C@H]2CCCCC[C@@H]2CO)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H25ClN2O3S/c23-20-10-12-21(13-11-20)29(27,28)25(15-18-8-6-17(14-24)7-9-18)22-5-3-1-2-4-19(22)16-26/h6-13,19,22,26H,1-5,15-16H2/t19-,22+/m1/s1
InChIKeyMMUVGNMHJRKPCS-KNQAVFIVSA-N
XLogP4.34
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1H-pyrrol-2-yl)phenyl]methyl]benzenesulfonamide
CID 141280571
4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide
CID 67314555
4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide
CID 67315189
4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide
CID 67314623
4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide
CID 67314498
[(1R,2R)-2-aminocyclopentyl]methanol;4-chloro-N-[(4-cyanophenyl)methyl]-N-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]benzenesulfonamide;4-chloro-N-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]benzenesulfonamide;4-chloro-N-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide;4-chloro-N-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide
CID 161208555
4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 69489047
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzamide
CID 67195742
cis-(1S,2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]amino]cyclohexane-1-carboxamide
CID 11419902
4-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-(2-methylcyclohexyl)benzenesulfonamide
CID 87374442
4-chloro-N-[[2,5-difluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 67314440
4-[[[(2R)-2-carbamoylcyclohexyl]-(4-chlorophenyl)sulfonylamino]methyl]-N-ethylbenzamide
CID 90892860

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-cyanophenyl)methyl]-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(4-cyanophenyl)methyl]-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]benzenesulfonamide (CID 66669609) is 4-chloro-N-[(4-cyanophenyl)methyl]-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(4-cyanophenyl)methyl]-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(4-cyanophenyl)methyl]-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]benzenesulfonamide is N#Cc1ccc(CN([C@H]2CCCCC[C@@H]2CO)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[(4-cyanophenyl)methyl]-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]benzenesulfonamide?
The InChIKey is MMUVGNMHJRKPCS-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c23-20-10-12-21(13-11-20)29(27,28)25(15-18-8-6-17(14-24)7-9-18)22-5-3-1-2-4-19(22)16-26/h6-13,19,22,26H,1-5,15-16H2/t19-,22+/m1/s1.
What are the key properties of 4-chloro-N-[(4-cyanophenyl)methyl]-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]benzenesulfonamide?
4-chloro-N-[(4-cyanophenyl)methyl]-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]benzenesulfonamide has a molecular weight of 432.97 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-cyanophenyl)methyl]-N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]benzenesulfonamide is sourced from PubChem (CID 66669609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).