N-(3-aminocyclobutyl)-4-chloro-3-nitrobenzenesulfonamide

C10H12ClN3O4S — CID 43597673

IUPACN-(3-aminocyclobutyl)-4-chloro-3-nitrobenzenesulfonamide
SMILESNC1CC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C10H12ClN3O4S/c11-9-2-1-8(5-10(9)14(15)16)19(17,18)13-7-3-6(12)4-7/h1-2,5-7,13H,3-4,12H2
InChIKeyDVHHBXRNPOXWJV-UHFFFAOYSA-N
MW305.74 g/mol
LogP1.02
Rot. Bonds4

About N-(3-aminocyclobutyl)-4-chloro-3-nitrobenzenesulfonamide

N-(3-aminocyclobutyl)-4-chloro-3-nitrobenzenesulfonamide (PubChem CID 43597673) has the molecular formula C10H12ClN3O4S and a molecular weight of 305.74 g/mol. Its IUPAC name is N-(3-aminocyclobutyl)-4-chloro-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminocyclobutyl)-4-chloro-3-nitrobenzenesulfonamide
PubChem CID43597673
Molecular FormulaC10H12ClN3O4S
Molecular Weight305.74 g/mol
Exact Mass305.02
IUPAC NameN-(3-aminocyclobutyl)-4-chloro-3-nitrobenzenesulfonamide
SMILESNC1CC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C10H12ClN3O4S/c11-9-2-1-8(5-10(9)14(15)16)19(17,18)13-7-3-6(12)4-7/h1-2,5-7,13H,3-4,12H2
InChIKeyDVHHBXRNPOXWJV-UHFFFAOYSA-N
XLogP1.02
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 51.02
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-chloro-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 106995700
N-(3-aminocyclobutyl)-4-chloro-2-nitrobenzenesulfonamide
CID 43597678
N-(3-aminocyclobutyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 43597679
4-hydrazinyl-N-(3-methylcyclobutyl)-3-nitrobenzenesulfonamide
CID 113467300
N-(3-aminocyclobutyl)-3-chloro-4-(difluoromethoxy)benzenesulfonamide
CID 43597890
N-(3-aminocyclobutyl)-2-methyl-3-nitrobenzenesulfonamide
CID 43597771
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2888137
4-chloro-3-nitro-N-piperidin-1-ylbenzenesulfonamide
CID 83014231
N-(2-aminocyclopropyl)-4-fluoro-3-nitrobenzenesulfonamide
CID 43596899
N-(2-aminocyclopropyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43596900
[(4-chloro-3-nitrophenyl)sulfonylamino]thiourea
CID 65214693

Frequently Asked Questions

What is the IUPAC name of N-(3-aminocyclobutyl)-4-chloro-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3-aminocyclobutyl)-4-chloro-3-nitrobenzenesulfonamide (CID 43597673) is N-(3-aminocyclobutyl)-4-chloro-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-aminocyclobutyl)-4-chloro-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-aminocyclobutyl)-4-chloro-3-nitrobenzenesulfonamide is NC1CC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1.
What is the InChIKey of N-(3-aminocyclobutyl)-4-chloro-3-nitrobenzenesulfonamide?
The InChIKey is DVHHBXRNPOXWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O4S/c11-9-2-1-8(5-10(9)14(15)16)19(17,18)13-7-3-6(12)4-7/h1-2,5-7,13H,3-4,12H2.
What are the key properties of N-(3-aminocyclobutyl)-4-chloro-3-nitrobenzenesulfonamide?
N-(3-aminocyclobutyl)-4-chloro-3-nitrobenzenesulfonamide has a molecular weight of 305.74 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminocyclobutyl)-4-chloro-3-nitrobenzenesulfonamide is sourced from PubChem (CID 43597673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).