N-[4-(cyclopropylsulfamoyl)phenyl]-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide

C25H25N5O3S2 — CID 3227762

IUPACN-[4-(cyclopropylsulfamoyl)phenyl]-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide
SMILESCc1cc2nc(-c3ccc(SCC(=O)Nc4ccc(S(=O)(=O)NC5CC5)cc4)nc3)[nH]c2cc1C
InChIInChI=1S/C25H25N5O3S2/c1-15-11-21-22(12-16(15)2)29-25(28-21)17-3-10-24(26-13-17)34-14-23(31)27-18-6-8-20(9-7-18)35(32,33)30-19-4-5-19/h3,6-13,19,30H,4-5,14H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyMJJZLSVPCYSHOE-UHFFFAOYSA-N
MW507.64 g/mol
LogP4.41
Rot. Bonds8

About N-[4-(cyclopropylsulfamoyl)phenyl]-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide

N-[4-(cyclopropylsulfamoyl)phenyl]-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 3227762) has the molecular formula C25H25N5O3S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-[4-(cyclopropylsulfamoyl)phenyl]-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(cyclopropylsulfamoyl)phenyl]-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID3227762
Molecular FormulaC25H25N5O3S2
Molecular Weight507.64 g/mol
Exact Mass507.14
IUPAC NameN-[4-(cyclopropylsulfamoyl)phenyl]-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide
SMILESCc1cc2nc(-c3ccc(SCC(=O)Nc4ccc(S(=O)(=O)NC5CC5)cc4)nc3)[nH]c2cc1C
InChIInChI=1S/C25H25N5O3S2/c1-15-11-21-22(12-16(15)2)29-25(28-21)17-3-10-24(26-13-17)34-14-23(31)27-18-6-8-20(9-7-18)35(32,33)30-19-4-5-19/h3,6-13,19,30H,4-5,14H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyMJJZLSVPCYSHOE-UHFFFAOYSA-N
XLogP4.41
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropylsulfamoyl)phenyl]-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-[4-(cyclopropylsulfamoyl)phenyl]-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide (CID 3227762) is N-[4-(cyclopropylsulfamoyl)phenyl]-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(cyclopropylsulfamoyl)phenyl]-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(cyclopropylsulfamoyl)phenyl]-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide is Cc1cc2nc(-c3ccc(SCC(=O)Nc4ccc(S(=O)(=O)NC5CC5)cc4)nc3)[nH]c2cc1C.
What is the InChIKey of N-[4-(cyclopropylsulfamoyl)phenyl]-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is MJJZLSVPCYSHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S2/c1-15-11-21-22(12-16(15)2)29-25(28-21)17-3-10-24(26-13-17)34-14-23(31)27-18-6-8-20(9-7-18)35(32,33)30-19-4-5-19/h3,6-13,19,30H,4-5,14H2,1-2H3,(H,27,31)(H,28,29).
What are the key properties of N-[4-(cyclopropylsulfamoyl)phenyl]-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide?
N-[4-(cyclopropylsulfamoyl)phenyl]-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 507.64 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclopropylsulfamoyl)phenyl]-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 3227762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).