4-amino-N-cyclobutyl-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide

C12H17N3O5S — CID 102870273

IUPAC4-amino-N-cyclobutyl-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
SMILESNc1ccc(S(=O)(=O)N(CCO)C2CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O5S/c13-9-4-5-12(11(8-9)15(17)18)21(19,20)14(6-7-16)10-2-1-3-10/h4-5,8,10,16H,1-3,6-7,13H2
InChIKeyUDKYKVUKSGIRSP-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.71
Rot. Bonds6

About 4-amino-N-cyclobutyl-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide

4-amino-N-cyclobutyl-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide (PubChem CID 102870273) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-amino-N-cyclobutyl-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-cyclobutyl-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
PubChem CID102870273
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name4-amino-N-cyclobutyl-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
SMILESNc1ccc(S(=O)(=O)N(CCO)C2CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O5S/c13-9-4-5-12(11(8-9)15(17)18)21(19,20)14(6-7-16)10-2-1-3-10/h4-5,8,10,16H,1-3,6-7,13H2
InChIKeyUDKYKVUKSGIRSP-UHFFFAOYSA-N
XLogP0.71
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-N-cyclopentyl-2-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 61138671
N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
CID 102867609
N-cyclopropyl-N-(2-hydroxyethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 43577551
5-amino-N-cyclopropyl-N-(2-methoxyethyl)-2-nitrobenzenesulfonamide
CID 62156814
4-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide
CID 62158913
2-amino-5-chloro-N-cyclobutyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 102859200
5-amino-N-cyclopentyl-2,3-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 65020823
4-amino-N-(2-ethoxyethyl)-N-ethyl-2-nitrobenzenesulfonamide
CID 63691664
N-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62151398
4-amino-N-cyclobutyl-2,6-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 102859183
4-bromo-N-cyclobutyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 102675823
2-chloro-N-cyclobutyl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 102675724

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-cyclobutyl-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 4-amino-N-cyclobutyl-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide (CID 102870273) is 4-amino-N-cyclobutyl-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-cyclobutyl-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-amino-N-cyclobutyl-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide is Nc1ccc(S(=O)(=O)N(CCO)C2CCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-N-cyclobutyl-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide?
The InChIKey is UDKYKVUKSGIRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c13-9-4-5-12(11(8-9)15(17)18)21(19,20)14(6-7-16)10-2-1-3-10/h4-5,8,10,16H,1-3,6-7,13H2.
What are the key properties of 4-amino-N-cyclobutyl-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide?
4-amino-N-cyclobutyl-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide has a molecular weight of 315.35 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-cyclobutyl-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 102870273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).