N-benzyl-4-[methyl-(4-nitrophenyl)sulfonylamino]butanamide

C18H21N3O5S — CID 2215923

IUPACN-benzyl-4-[methyl-(4-nitrophenyl)sulfonylamino]butanamide
SMILESCN(CCCC(=O)NCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O5S/c1-20(27(25,26)17-11-9-16(10-12-17)21(23)24)13-5-8-18(22)19-14-15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,19,22)
InChIKeyHDWVXRZGUVOOSW-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.31
Rot. Bonds9

About N-benzyl-4-[methyl-(4-nitrophenyl)sulfonylamino]butanamide

N-benzyl-4-[methyl-(4-nitrophenyl)sulfonylamino]butanamide (PubChem CID 2215923) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-benzyl-4-[methyl-(4-nitrophenyl)sulfonylamino]butanamide.

Molecular Properties

Compound NameN-benzyl-4-[methyl-(4-nitrophenyl)sulfonylamino]butanamide
PubChem CID2215923
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC NameN-benzyl-4-[methyl-(4-nitrophenyl)sulfonylamino]butanamide
SMILESCN(CCCC(=O)NCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O5S/c1-20(27(25,26)17-11-9-16(10-12-17)21(23)24)13-5-8-18(22)19-14-15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,19,22)
InChIKeyHDWVXRZGUVOOSW-UHFFFAOYSA-N
XLogP2.31
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzyl-4-[methyl-(4-nitrophenyl)sulfonylamino]butanamide?
The IUPAC name of N-benzyl-4-[methyl-(4-nitrophenyl)sulfonylamino]butanamide (CID 2215923) is N-benzyl-4-[methyl-(4-nitrophenyl)sulfonylamino]butanamide.
What is the SMILES notation for N-benzyl-4-[methyl-(4-nitrophenyl)sulfonylamino]butanamide?
The canonical SMILES for N-benzyl-4-[methyl-(4-nitrophenyl)sulfonylamino]butanamide is CN(CCCC(=O)NCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-benzyl-4-[methyl-(4-nitrophenyl)sulfonylamino]butanamide?
The InChIKey is HDWVXRZGUVOOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-20(27(25,26)17-11-9-16(10-12-17)21(23)24)13-5-8-18(22)19-14-15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,19,22).
What are the key properties of N-benzyl-4-[methyl-(4-nitrophenyl)sulfonylamino]butanamide?
N-benzyl-4-[methyl-(4-nitrophenyl)sulfonylamino]butanamide has a molecular weight of 391.45 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[methyl-(4-nitrophenyl)sulfonylamino]butanamide is sourced from PubChem (CID 2215923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).