3-nitro-N-[2-(2-oxo-azacyclotridec-1-yl)ethyl]benzenesulfonamide

C20H31N3O5S — CID 25023621

IUPAC3-nitro-N-[2-(2-oxo-azacyclotridec-1-yl)ethyl]benzenesulfonamide
SMILESO=C1CCCCCCCCCCCN1CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H31N3O5S/c24-20-13-8-6-4-2-1-3-5-7-9-15-22(20)16-14-21-29(27,28)19-12-10-11-18(17-19)23(25)26/h10-12,17,21H,1-9,13-16H2
InChIKeyIURWYVKERQROQS-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.62
Rot. Bonds6

About 3-nitro-N-[2-(2-oxo-azacyclotridec-1-yl)ethyl]benzenesulfonamide

3-nitro-N-[2-(2-oxo-azacyclotridec-1-yl)ethyl]benzenesulfonamide (PubChem CID 25023621) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is 3-nitro-N-[2-(2-oxo-azacyclotridec-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-[2-(2-oxo-azacyclotridec-1-yl)ethyl]benzenesulfonamide
PubChem CID25023621
Molecular FormulaC20H31N3O5S
Molecular Weight425.55 g/mol
Exact Mass425.20
IUPAC Name3-nitro-N-[2-(2-oxo-azacyclotridec-1-yl)ethyl]benzenesulfonamide
SMILESO=C1CCCCCCCCCCCN1CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H31N3O5S/c24-20-13-8-6-4-2-1-3-5-7-9-15-22(20)16-14-21-29(27,28)19-12-10-11-18(17-19)23(25)26/h10-12,17,21H,1-9,13-16H2
InChIKeyIURWYVKERQROQS-UHFFFAOYSA-N
XLogP3.62
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.62
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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Related Compounds

Cyclohexanecarboxylic acid [1-(3-nitro-benzenesulfonyl)-piperidin-4-yl]-amide
CID 3218809
N-cycloheptyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 57400244
1-Cyclohexanecarbonyl-4-(3-nitrobenzenesulfonyl)piperazine
CID 16004176
1-[(3-Nitrophenyl)sulfonyl]-4-(phenylacetyl)piperazine
CID 2945019
(2-Methylpiperidin-1-yl)-[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methanone
CID 4049774
N-[2-(diethylamino)ethyl]-1-(3-nitrobenzenesulfonyl)piperidine-2-carboxamide
CID 4600938
3-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide
CID 25023503
2-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide
CID 25023563
3-Cyclopentyl-1-{4-[(2-nitrophenyl)sulfonyl]piperazin-1-yl}propan-1-one
CID 1342322
4-(3-Nitrobenzenesulfonyl)piperazin-2-one
CID 39869788
3-Cyclopentyl-1-{4-[(4-nitrophenyl)sulfonyl]piperazin-1-yl}propan-1-one
CID 1151475
N-[2-(3-Nitrobenzenesulfonamido)ethyl]acetamide
CID 15997410

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-(2-oxo-azacyclotridec-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-nitro-N-[2-(2-oxo-azacyclotridec-1-yl)ethyl]benzenesulfonamide (CID 25023621) is 3-nitro-N-[2-(2-oxo-azacyclotridec-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-[2-(2-oxo-azacyclotridec-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-nitro-N-[2-(2-oxo-azacyclotridec-1-yl)ethyl]benzenesulfonamide is O=C1CCCCCCCCCCCN1CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[2-(2-oxo-azacyclotridec-1-yl)ethyl]benzenesulfonamide?
The InChIKey is IURWYVKERQROQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5S/c24-20-13-8-6-4-2-1-3-5-7-9-15-22(20)16-14-21-29(27,28)19-12-10-11-18(17-19)23(25)26/h10-12,17,21H,1-9,13-16H2.
What are the key properties of 3-nitro-N-[2-(2-oxo-azacyclotridec-1-yl)ethyl]benzenesulfonamide?
3-nitro-N-[2-(2-oxo-azacyclotridec-1-yl)ethyl]benzenesulfonamide has a molecular weight of 425.55 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-(2-oxo-azacyclotridec-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 25023621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).