N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(prop-2-ynylsulfamoyl)benzamide

C22H24N4O3S — CID 55488977

IUPACN-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)NC(CC(C)C)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H24N4O3S/c1-4-13-23-30(28,29)17-11-9-16(10-12-17)22(27)26-20(14-15(2)3)21-24-18-7-5-6-8-19(18)25-21/h1,5-12,15,20,23H,13-14H2,2-3H3,(H,24,25)(H,26,27)
InChIKeyNKIVGQMUCIQNET-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.99
Rot. Bonds8

About N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(prop-2-ynylsulfamoyl)benzamide

N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(prop-2-ynylsulfamoyl)benzamide (PubChem CID 55488977) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(prop-2-ynylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(prop-2-ynylsulfamoyl)benzamide
PubChem CID55488977
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)NC(CC(C)C)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H24N4O3S/c1-4-13-23-30(28,29)17-11-9-16(10-12-17)22(27)26-20(14-15(2)3)21-24-18-7-5-6-8-19(18)25-21/h1,5-12,15,20,23H,13-14H2,2-3H3,(H,24,25)(H,26,27)
InChIKeyNKIVGQMUCIQNET-UHFFFAOYSA-N
XLogP2.99
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(2-cyanoethylsulfamoyl)benzamide
CID 55471877
N-[3-(1H-benzimidazol-2-yl)propyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 17438166
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 16596277
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(cyclopropylsulfamoyl)benzamide
CID 55430406
N-propan-2-yl-4-(prop-2-ynylsulfamoyl)benzamide
CID 51297855
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(furan-2-ylmethylsulfamoyl)benzamide
CID 18124167
N-(1-phenylethyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 51297156
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]pyridine-2-carboxamide
CID 41036697
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55430343
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1,5-dimethylpyrrole-2-carboxamide
CID 112802220
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4,5-dimethylthiophene-2-carboxamide
CID 112798359
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(difluoromethoxy)-4-methoxybenzamide
CID 55759959

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(prop-2-ynylsulfamoyl)benzamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(prop-2-ynylsulfamoyl)benzamide (CID 55488977) is N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(prop-2-ynylsulfamoyl)benzamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(prop-2-ynylsulfamoyl)benzamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(prop-2-ynylsulfamoyl)benzamide is C#CCNS(=O)(=O)c1ccc(C(=O)NC(CC(C)C)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(prop-2-ynylsulfamoyl)benzamide?
The InChIKey is NKIVGQMUCIQNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-4-13-23-30(28,29)17-11-9-16(10-12-17)22(27)26-20(14-15(2)3)21-24-18-7-5-6-8-19(18)25-21/h1,5-12,15,20,23H,13-14H2,2-3H3,(H,24,25)(H,26,27).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(prop-2-ynylsulfamoyl)benzamide?
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(prop-2-ynylsulfamoyl)benzamide has a molecular weight of 424.53 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(prop-2-ynylsulfamoyl)benzamide is sourced from PubChem (CID 55488977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).