2-cyclopropyl-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide

C20H22N4O4S — CID 57401875

IUPAC2-cyclopropyl-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide
SMILESCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(C4CC4)nc23)cc1
InChIInChI=1S/C20H22N4O4S/c1-29(27,28)24-14-6-2-12(3-7-14)10-11-21-20(26)15-8-9-16(25)18-17(15)22-19(23-18)13-4-5-13/h2-3,6-9,13,24-25H,4-5,10-11H2,1H3,(H,21,26)(H,22,23)
InChIKeyKZJVBTYHGQRVEV-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.49
Rot. Bonds7

About 2-cyclopropyl-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide

2-cyclopropyl-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide (PubChem CID 57401875) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-cyclopropyl-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide
PubChem CID57401875
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name2-cyclopropyl-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide
SMILESCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(C4CC4)nc23)cc1
InChIInChI=1S/C20H22N4O4S/c1-29(27,28)24-14-6-2-12(3-7-14)10-11-21-20(26)15-8-9-16(25)18-17(15)22-19(23-18)13-4-5-13/h2-3,6-9,13,24-25H,4-5,10-11H2,1H3,(H,21,26)(H,22,23)
InChIKeyKZJVBTYHGQRVEV-UHFFFAOYSA-N
XLogP2.49
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-cyclopropyl-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide (CID 57401875) is 2-cyclopropyl-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide is CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(C4CC4)nc23)cc1.
What is the InChIKey of 2-cyclopropyl-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is KZJVBTYHGQRVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-29(27,28)24-14-6-2-12(3-7-14)10-11-21-20(26)15-8-9-16(25)18-17(15)22-19(23-18)13-4-5-13/h2-3,6-9,13,24-25H,4-5,10-11H2,1H3,(H,21,26)(H,22,23).
What are the key properties of 2-cyclopropyl-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide?
2-cyclopropyl-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 414.49 g/mol, XLogP of 2.49, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 57401875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).