N-(2-hydroxyoxolan-3-yl)-4-methyl-2-[(3-nitrophenyl)sulfonylamino]pentanamide

C16H23N3O7S — CID 22444842

IUPACN-(2-hydroxyoxolan-3-yl)-4-methyl-2-[(3-nitrophenyl)sulfonylamino]pentanamide
SMILESCC(C)CC(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC1CCOC1O
InChIInChI=1S/C16H23N3O7S/c1-10(2)8-14(15(20)17-13-6-7-26-16(13)21)18-27(24,25)12-5-3-4-11(9-12)19(22)23/h3-5,9-10,13-14,16,18,21H,6-8H2,1-2H3,(H,17,20)
InChIKeyXNPSZXPVBXHZRU-UHFFFAOYSA-N
MW401.44 g/mol
LogP0.51
Rot. Bonds8

About N-(2-hydroxyoxolan-3-yl)-4-methyl-2-[(3-nitrophenyl)sulfonylamino]pentanamide

N-(2-hydroxyoxolan-3-yl)-4-methyl-2-[(3-nitrophenyl)sulfonylamino]pentanamide (PubChem CID 22444842) has the molecular formula C16H23N3O7S and a molecular weight of 401.44 g/mol. Its IUPAC name is N-(2-hydroxyoxolan-3-yl)-4-methyl-2-[(3-nitrophenyl)sulfonylamino]pentanamide.

Molecular Properties

Compound NameN-(2-hydroxyoxolan-3-yl)-4-methyl-2-[(3-nitrophenyl)sulfonylamino]pentanamide
PubChem CID22444842
Molecular FormulaC16H23N3O7S
Molecular Weight401.44 g/mol
Exact Mass401.13
IUPAC NameN-(2-hydroxyoxolan-3-yl)-4-methyl-2-[(3-nitrophenyl)sulfonylamino]pentanamide
SMILESCC(C)CC(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC1CCOC1O
InChIInChI=1S/C16H23N3O7S/c1-10(2)8-14(15(20)17-13-6-7-26-16(13)21)18-27(24,25)12-5-3-4-11(9-12)19(22)23/h3-5,9-10,13-14,16,18,21H,6-8H2,1-2H3,(H,17,20)
InChIKeyXNPSZXPVBXHZRU-UHFFFAOYSA-N
XLogP0.51
TPSA147.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyoxolan-3-yl)-4-methyl-2-[(3-nitrophenyl)sulfonylamino]pentanamide?
The IUPAC name of N-(2-hydroxyoxolan-3-yl)-4-methyl-2-[(3-nitrophenyl)sulfonylamino]pentanamide (CID 22444842) is N-(2-hydroxyoxolan-3-yl)-4-methyl-2-[(3-nitrophenyl)sulfonylamino]pentanamide.
What is the SMILES notation for N-(2-hydroxyoxolan-3-yl)-4-methyl-2-[(3-nitrophenyl)sulfonylamino]pentanamide?
The canonical SMILES for N-(2-hydroxyoxolan-3-yl)-4-methyl-2-[(3-nitrophenyl)sulfonylamino]pentanamide is CC(C)CC(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC1CCOC1O.
What is the InChIKey of N-(2-hydroxyoxolan-3-yl)-4-methyl-2-[(3-nitrophenyl)sulfonylamino]pentanamide?
The InChIKey is XNPSZXPVBXHZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O7S/c1-10(2)8-14(15(20)17-13-6-7-26-16(13)21)18-27(24,25)12-5-3-4-11(9-12)19(22)23/h3-5,9-10,13-14,16,18,21H,6-8H2,1-2H3,(H,17,20).
What are the key properties of N-(2-hydroxyoxolan-3-yl)-4-methyl-2-[(3-nitrophenyl)sulfonylamino]pentanamide?
N-(2-hydroxyoxolan-3-yl)-4-methyl-2-[(3-nitrophenyl)sulfonylamino]pentanamide has a molecular weight of 401.44 g/mol, XLogP of 0.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyoxolan-3-yl)-4-methyl-2-[(3-nitrophenyl)sulfonylamino]pentanamide is sourced from PubChem (CID 22444842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).