N-(azocan-5-yl)-4-nitrobenzenesulfonamide

C13H19N3O4S — CID 165494154

IUPACN-(azocan-5-yl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NC2CCCNCCC2)cc1
InChIInChI=1S/C13H19N3O4S/c17-16(18)12-5-7-13(8-6-12)21(19,20)15-11-3-1-9-14-10-2-4-11/h5-8,11,14-15H,1-4,9-10H2
InChIKeyMWPGMHMEXBNMCZ-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.41
Rot. Bonds4

About N-(azocan-5-yl)-4-nitrobenzenesulfonamide

N-(azocan-5-yl)-4-nitrobenzenesulfonamide (PubChem CID 165494154) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-(azocan-5-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(azocan-5-yl)-4-nitrobenzenesulfonamide
PubChem CID165494154
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-(azocan-5-yl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NC2CCCNCCC2)cc1
InChIInChI=1S/C13H19N3O4S/c17-16(18)12-5-7-13(8-6-12)21(19,20)15-11-3-1-9-14-10-2-4-11/h5-8,11,14-15H,1-4,9-10H2
InChIKeyMWPGMHMEXBNMCZ-UHFFFAOYSA-N
XLogP1.41
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
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

4-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685610
N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
CID 22772515
N-(3-aminocyclohexyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 86817751
N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 120726763
6-nitro-N-[(3S)-piperidin-3-yl]pyridine-3-sulfonamide
CID 104982564
4-cyano-N-[(3R)-piperidin-3-yl]benzenesulfonamide
CID 104645700
N-cycloheptyl-3-nitrobenzenesulfonamide
CID 19203727
N-[4-(cyclohexylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 54561382
3-[(4-nitrophenyl)sulfonylamino]-N-piperidin-3-ylpropanamide
CID 119425175
1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride
CID 120723708
N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide
CID 106441050
N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide
CID 40617850

Frequently Asked Questions

What is the IUPAC name of N-(azocan-5-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(azocan-5-yl)-4-nitrobenzenesulfonamide (CID 165494154) is N-(azocan-5-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(azocan-5-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(azocan-5-yl)-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NC2CCCNCCC2)cc1.
What is the InChIKey of N-(azocan-5-yl)-4-nitrobenzenesulfonamide?
The InChIKey is MWPGMHMEXBNMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c17-16(18)12-5-7-13(8-6-12)21(19,20)15-11-3-1-9-14-10-2-4-11/h5-8,11,14-15H,1-4,9-10H2.
What are the key properties of N-(azocan-5-yl)-4-nitrobenzenesulfonamide?
N-(azocan-5-yl)-4-nitrobenzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azocan-5-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 165494154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).