N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]nonanamide

C31H47N3O3S — CID 68951708

IUPACN-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]nonanamide
SMILESCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2CNC(C)CC2CCCCC2)cc1
InChIInChI=1S/C31H47N3O3S/c1-3-4-5-6-7-11-18-31(35)33-28-19-21-29(22-20-28)38(36,37)34-30-17-13-12-16-27(30)24-32-25(2)23-26-14-9-8-10-15-26/h12-13,16-17,19-22,25-26,32,34H,3-11,14-15,18,23-24H2,1-2H3,(H,33,35)
InChIKeyXSFSCVCATRWZHD-UHFFFAOYSA-N
MW541.80 g/mol
LogP7.62
Rot. Bonds16

About N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]nonanamide

N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]nonanamide (PubChem CID 68951708) has the molecular formula C31H47N3O3S and a molecular weight of 541.80 g/mol. Its IUPAC name is N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]nonanamide.

Molecular Properties

Compound NameN-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]nonanamide
PubChem CID68951708
Molecular FormulaC31H47N3O3S
Molecular Weight541.80 g/mol
Exact Mass541.33
IUPAC NameN-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]nonanamide
SMILESCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2CNC(C)CC2CCCCC2)cc1
InChIInChI=1S/C31H47N3O3S/c1-3-4-5-6-7-11-18-31(35)33-28-19-21-29(22-20-28)38(36,37)34-30-17-13-12-16-27(30)24-32-25(2)23-26-14-9-8-10-15-26/h12-13,16-17,19-22,25-26,32,34H,3-11,14-15,18,23-24H2,1-2H3,(H,33,35)
InChIKeyXSFSCVCATRWZHD-UHFFFAOYSA-N
XLogP7.62
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.80
LogP ≤ 57.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]urea
CID 71147587
4-amino-N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]benzenesulfonamide
CID 68952611
1-(4-chlorophenyl)sulfonyl-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea
CID 68950856
methyl N-[6-[[4-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate
CID 123929310
N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-6-methoxypyridine-3-sulfonamide
CID 68951837
1-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]-2-(dimethylsulfamoylamino)benzene
CID 68948994
N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 68951530
1-(1-cyclohexylpropan-2-yl)-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]urea
CID 68950031
5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide
CID 68947386
N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide
CID 68951712
N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-1,3-benzothiazole-6-sulfonamide
CID 68950626
N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1H-imidazole-5-sulfonamide
CID 68948836

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]nonanamide?
The IUPAC name of N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]nonanamide (CID 68951708) is N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]nonanamide.
What is the SMILES notation for N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]nonanamide?
The canonical SMILES for N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]nonanamide is CCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2CNC(C)CC2CCCCC2)cc1.
What is the InChIKey of N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]nonanamide?
The InChIKey is XSFSCVCATRWZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O3S/c1-3-4-5-6-7-11-18-31(35)33-28-19-21-29(22-20-28)38(36,37)34-30-17-13-12-16-27(30)24-32-25(2)23-26-14-9-8-10-15-26/h12-13,16-17,19-22,25-26,32,34H,3-11,14-15,18,23-24H2,1-2H3,(H,33,35).
What are the key properties of N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]nonanamide?
N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]nonanamide has a molecular weight of 541.80 g/mol, XLogP of 7.62, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]nonanamide is sourced from PubChem (CID 68951708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).