N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide

C15H21N3O5S — CID 1310913

IUPACN-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O5S/c1-24(22,23)17(13-7-6-8-14(11-13)18(20)21)12-15(19)16-9-4-2-3-5-10-16/h6-8,11H,2-5,9-10,12H2,1H3
InChIKeyTVPNDNHTJVTOKZ-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.76
Rot. Bonds5

About N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide

N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide (PubChem CID 1310913) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide
PubChem CID1310913
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O5S/c1-24(22,23)17(13-7-6-8-14(11-13)18(20)21)12-15(19)16-9-4-2-3-5-10-16/h6-8,11H,2-5,9-10,12H2,1H3
InChIKeyTVPNDNHTJVTOKZ-UHFFFAOYSA-N
XLogP1.76
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.76
H-Bond Donors ≤ 50
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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Related Compounds

N-[2-(morpholin-4-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide
CID 887128
2-(azepan-1-yl)-N-(3-nitrophenyl)acetamide
CID 972890
N-[2-(azepan-1-yl)-2-oxoethyl]-N-phenylmethanesulfonamide
CID 816034
N-(3-fluorophenyl)-N~2~-(methylsulfonyl)-N~2~-(3-nitrophenyl)glycinamide
CID 1309500
N~1~-[4-(acetylamino)phenyl]-N~2~-(methylsulfonyl)-N~2~-(3-nitrophenyl)glycinamide
CID 1317768
N-(2,4-difluorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 2174949
Cambridge id 7165229
CID 2928865
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
CID 900499
N-(2-methyl-5-nitrophenyl)-N-[2-oxo-2-(piperidin-1-yl)ethyl]methanesulfonamide
CID 1307382
N~1~-(2,6-difluorophenyl)-N~2~-(methylsulfonyl)-N~2~-(3-nitrophenyl)glycinamide
CID 1296194
N~1~-[2-(1-cyclohexen-1-yl)ethyl]-N~2~-(methylsulfonyl)-N~2~-(3-nitrophenyl)glycinamide
CID 2174814
N~2~-(methylsulfonyl)-N~1~-(3-nitrophenyl)-N~2~-phenylalaninamide
CID 2929896

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide (CID 1310913) is N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide is CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide?
The InChIKey is TVPNDNHTJVTOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S/c1-24(22,23)17(13-7-6-8-14(11-13)18(20)21)12-15(19)16-9-4-2-3-5-10-16/h6-8,11H,2-5,9-10,12H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide?
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide has a molecular weight of 355.42 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 1310913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).