N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(propylsulfonylamino)benzamide

C22H28N4O3S — CID 51966007

IUPACN-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)N[C@H](c2nc3ccccc3[nH]2)[C@H](C)CC)c1
InChIInChI=1S/C22H28N4O3S/c1-4-13-30(28,29)26-17-10-8-9-16(14-17)22(27)25-20(15(3)5-2)21-23-18-11-6-7-12-19(18)24-21/h6-12,14-15,20,26H,4-5,13H2,1-3H3,(H,23,24)(H,25,27)/t15-,20+/m1/s1
InChIKeyCVTBFCZKYDOWRK-QRWLVFNGSA-N
MW428.56 g/mol
LogP4.23
Rot. Bonds9

About N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(propylsulfonylamino)benzamide

N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(propylsulfonylamino)benzamide (PubChem CID 51966007) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(propylsulfonylamino)benzamide
PubChem CID51966007
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC NameN-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)N[C@H](c2nc3ccccc3[nH]2)[C@H](C)CC)c1
InChIInChI=1S/C22H28N4O3S/c1-4-13-30(28,29)26-17-10-8-9-16(14-17)22(27)25-20(15(3)5-2)21-23-18-11-6-7-12-19(18)24-21/h6-12,14-15,20,26H,4-5,13H2,1-3H3,(H,23,24)(H,25,27)/t15-,20+/m1/s1
InChIKeyCVTBFCZKYDOWRK-QRWLVFNGSA-N
XLogP4.23
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(methylsulfonylmethyl)benzamide
CID 55812354
N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,5-difluorobenzamide
CID 51960123
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,4-dimethoxybenzamide
CID 55812543
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-ethoxy-4-methoxybenzamide
CID 55814527
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 94613930
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 55814441
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(propanoylamino)benzamide
CID 60509786
N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 91640008
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2,3-dichlorobenzamide
CID 55862922
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-methoxybenzamide
CID 22695827
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 55882295
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(methanesulfonamido)benzamide
CID 46560881

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(propylsulfonylamino)benzamide?
The IUPAC name of N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(propylsulfonylamino)benzamide (CID 51966007) is N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(propylsulfonylamino)benzamide?
The canonical SMILES for N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1cccc(C(=O)N[C@H](c2nc3ccccc3[nH]2)[C@H](C)CC)c1.
What is the InChIKey of N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(propylsulfonylamino)benzamide?
The InChIKey is CVTBFCZKYDOWRK-QRWLVFNGSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-4-13-30(28,29)26-17-10-8-9-16(14-17)22(27)25-20(15(3)5-2)21-23-18-11-6-7-12-19(18)24-21/h6-12,14-15,20,26H,4-5,13H2,1-3H3,(H,23,24)(H,25,27)/t15-,20+/m1/s1.
What are the key properties of N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(propylsulfonylamino)benzamide?
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(propylsulfonylamino)benzamide has a molecular weight of 428.56 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 51966007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).