(3S,4R)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide

C14H20N4O4S — CID 118374764

IUPAC(3S,4R)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide
SMILESCNC(=O)C[C@H](O)[C@H](C)Cc1nc2ccc(S(N)(=O)=O)cc2[nH]1
InChIInChI=1S/C14H20N4O4S/c1-8(12(19)7-14(20)16-2)5-13-17-10-4-3-9(23(15,21)22)6-11(10)18-13/h3-4,6,8,12,19H,5,7H2,1-2H3,(H,16,20)(H,17,18)(H2,15,21,22)/t8-,12+/m1/s1
InChIKeyVQVKMHJJYHMDHO-PELKAZGASA-N
MW340.41 g/mol
LogP-0.11
Rot. Bonds6

About (3S,4R)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide

(3S,4R)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide (PubChem CID 118374764) has the molecular formula C14H20N4O4S and a molecular weight of 340.41 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide
PubChem CID118374764
Molecular FormulaC14H20N4O4S
Molecular Weight340.41 g/mol
Exact Mass340.12
IUPAC Name(3S,4R)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide
SMILESCNC(=O)C[C@H](O)[C@H](C)Cc1nc2ccc(S(N)(=O)=O)cc2[nH]1
InChIInChI=1S/C14H20N4O4S/c1-8(12(19)7-14(20)16-2)5-13-17-10-4-3-9(23(15,21)22)6-11(10)18-13/h3-4,6,8,12,19H,5,7H2,1-2H3,(H,16,20)(H,17,18)(H2,15,21,22)/t8-,12+/m1/s1
InChIKeyVQVKMHJJYHMDHO-PELKAZGASA-N
XLogP-0.11
TPSA138.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide?
The IUPAC name of (3S,4R)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide (CID 118374764) is (3S,4R)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide.
What is the SMILES notation for (3S,4R)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide?
The canonical SMILES for (3S,4R)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide is CNC(=O)C[C@H](O)[C@H](C)Cc1nc2ccc(S(N)(=O)=O)cc2[nH]1.
What is the InChIKey of (3S,4R)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide?
The InChIKey is VQVKMHJJYHMDHO-PELKAZGASA-N. The full InChI is InChI=1S/C14H20N4O4S/c1-8(12(19)7-14(20)16-2)5-13-17-10-4-3-9(23(15,21)22)6-11(10)18-13/h3-4,6,8,12,19H,5,7H2,1-2H3,(H,16,20)(H,17,18)(H2,15,21,22)/t8-,12+/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide?
(3S,4R)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide has a molecular weight of 340.41 g/mol, XLogP of -0.11, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide is sourced from PubChem (CID 118374764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).