N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-6-methyl-1H-benzimidazole-2-sulfonamide

C24H32N4O2S — CID 68952790

IUPACN-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-6-methyl-1H-benzimidazole-2-sulfonamide
SMILESCc1ccc2nc(S(=O)(=O)Nc3ccccc3CNC(C)CC3CCCCC3)[nH]c2c1
InChIInChI=1S/C24H32N4O2S/c1-17-12-13-22-23(14-17)27-24(26-22)31(29,30)28-21-11-7-6-10-20(21)16-25-18(2)15-19-8-4-3-5-9-19/h6-7,10-14,18-19,25,28H,3-5,8-9,15-16H2,1-2H3,(H,26,27)
InChIKeyLYECKLMNZNVXLH-UHFFFAOYSA-N
MW440.61 g/mol
LogP5.12
Rot. Bonds8

About N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-6-methyl-1H-benzimidazole-2-sulfonamide

N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-6-methyl-1H-benzimidazole-2-sulfonamide (PubChem CID 68952790) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-6-methyl-1H-benzimidazole-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-6-methyl-1H-benzimidazole-2-sulfonamide
PubChem CID68952790
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC NameN-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-6-methyl-1H-benzimidazole-2-sulfonamide
SMILESCc1ccc2nc(S(=O)(=O)Nc3ccccc3CNC(C)CC3CCCCC3)[nH]c2c1
InChIInChI=1S/C24H32N4O2S/c1-17-12-13-22-23(14-17)27-24(26-22)31(29,30)28-21-11-7-6-10-20(21)16-25-18(2)15-19-8-4-3-5-9-19/h6-7,10-14,18-19,25,28H,3-5,8-9,15-16H2,1-2H3,(H,26,27)
InChIKeyLYECKLMNZNVXLH-UHFFFAOYSA-N
XLogP5.12
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(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
N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-sulfonamide
CID 11978721
4-amino-N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]benzenesulfonamide
CID 68952611
N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide
CID 68951712
1-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]-2-(dimethylsulfamoylamino)benzene
CID 68948994
5-chloro-N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 68948851
N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-6-methoxypyridine-3-sulfonamide
CID 68951837
N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 68951530
N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide
CID 11978271
[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]urea
CID 71147587

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-6-methyl-1H-benzimidazole-2-sulfonamide?
The IUPAC name of N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-6-methyl-1H-benzimidazole-2-sulfonamide (CID 68952790) is N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-6-methyl-1H-benzimidazole-2-sulfonamide.
What is the SMILES notation for N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-6-methyl-1H-benzimidazole-2-sulfonamide?
The canonical SMILES for N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-6-methyl-1H-benzimidazole-2-sulfonamide is Cc1ccc2nc(S(=O)(=O)Nc3ccccc3CNC(C)CC3CCCCC3)[nH]c2c1.
What is the InChIKey of N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-6-methyl-1H-benzimidazole-2-sulfonamide?
The InChIKey is LYECKLMNZNVXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-17-12-13-22-23(14-17)27-24(26-22)31(29,30)28-21-11-7-6-10-20(21)16-25-18(2)15-19-8-4-3-5-9-19/h6-7,10-14,18-19,25,28H,3-5,8-9,15-16H2,1-2H3,(H,26,27).
What are the key properties of N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-6-methyl-1H-benzimidazole-2-sulfonamide?
N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-6-methyl-1H-benzimidazole-2-sulfonamide has a molecular weight of 440.61 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-6-methyl-1H-benzimidazole-2-sulfonamide is sourced from PubChem (CID 68952790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).