N-[(S)-cyclopropyl(phenyl)methyl]-6-nitropyridine-3-sulfonamide

C15H15N3O4S — CID 95342733

IUPACN-[(S)-cyclopropyl(phenyl)methyl]-6-nitropyridine-3-sulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N[C@H](c2ccccc2)C2CC2)cn1
InChIInChI=1S/C15H15N3O4S/c19-18(20)14-9-8-13(10-16-14)23(21,22)17-15(12-6-7-12)11-4-2-1-3-5-11/h1-5,8-10,12,15,17H,6-7H2/t15-/m1/s1
InChIKeyRJYNCIYWIUXSCZ-OAHLLOKOSA-N
MW333.37 g/mol
LogP2.42
Rot. Bonds6

About N-[(S)-cyclopropyl(phenyl)methyl]-6-nitropyridine-3-sulfonamide

N-[(S)-cyclopropyl(phenyl)methyl]-6-nitropyridine-3-sulfonamide (PubChem CID 95342733) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is N-[(S)-cyclopropyl(phenyl)methyl]-6-nitropyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl(phenyl)methyl]-6-nitropyridine-3-sulfonamide
PubChem CID95342733
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC NameN-[(S)-cyclopropyl(phenyl)methyl]-6-nitropyridine-3-sulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N[C@H](c2ccccc2)C2CC2)cn1
InChIInChI=1S/C15H15N3O4S/c19-18(20)14-9-8-13(10-16-14)23(21,22)17-15(12-6-7-12)11-4-2-1-3-5-11/h1-5,8-10,12,15,17H,6-7H2/t15-/m1/s1
InChIKeyRJYNCIYWIUXSCZ-OAHLLOKOSA-N
XLogP2.42
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.42
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

4-chloro-N-[cyclopropyl(phenyl)methyl]-2-nitrobenzenesulfonamide
CID 55565443
N-[(S)-cyclopropyl(phenyl)methyl]methanesulfonamide
CID 94197122
3-chloro-N-[(S)-cyclopropyl(phenyl)methyl]benzenesulfonamide
CID 30037407
(2R)-4-hydroxy-2-[(6-nitro-3-pyridinyl)sulfonylamino]butanoic acid
CID 107824077
(2S)-4-hydroxy-2-[(6-nitro-3-pyridinyl)sulfonylamino]butanoic acid
CID 107824024
N-(4-hydroxybutan-2-yl)-6-nitropyridine-3-sulfonamide
CID 83186879
3-bromo-N-[cyclopropyl(phenyl)methyl]-4-methoxybenzenesulfonamide
CID 24679031
N-(dicyclopropylmethyl)-6-nitropyridin-3-amine
CID 62542739
6-nitro-N-[(3S)-piperidin-3-yl]pyridine-3-sulfonamide
CID 104982564
6-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-sulfonamide
CID 106282276
N-(1-aminohexan-2-yl)-6-nitropyridine-3-sulfonamide
CID 80696978
3-bromo-N-[cyclopropyl(phenyl)methyl]thiophene-2-sulfonamide
CID 61074037

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl(phenyl)methyl]-6-nitropyridine-3-sulfonamide?
The IUPAC name of N-[(S)-cyclopropyl(phenyl)methyl]-6-nitropyridine-3-sulfonamide (CID 95342733) is N-[(S)-cyclopropyl(phenyl)methyl]-6-nitropyridine-3-sulfonamide.
What is the SMILES notation for N-[(S)-cyclopropyl(phenyl)methyl]-6-nitropyridine-3-sulfonamide?
The canonical SMILES for N-[(S)-cyclopropyl(phenyl)methyl]-6-nitropyridine-3-sulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)N[C@H](c2ccccc2)C2CC2)cn1.
What is the InChIKey of N-[(S)-cyclopropyl(phenyl)methyl]-6-nitropyridine-3-sulfonamide?
The InChIKey is RJYNCIYWIUXSCZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H15N3O4S/c19-18(20)14-9-8-13(10-16-14)23(21,22)17-15(12-6-7-12)11-4-2-1-3-5-11/h1-5,8-10,12,15,17H,6-7H2/t15-/m1/s1.
What are the key properties of N-[(S)-cyclopropyl(phenyl)methyl]-6-nitropyridine-3-sulfonamide?
N-[(S)-cyclopropyl(phenyl)methyl]-6-nitropyridine-3-sulfonamide has a molecular weight of 333.37 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl(phenyl)methyl]-6-nitropyridine-3-sulfonamide is sourced from PubChem (CID 95342733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).