N-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide

C21H27N3O6S — CID 1125517

IUPACN-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(C[C@@H](O)CN1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H27N3O6S/c1-30-21-11-10-17(24(26)27)14-20(21)23(31(28,29)19-8-4-2-5-9-19)16-18(25)15-22-12-6-3-7-13-22/h2,4-5,8-11,14,18,25H,3,6-7,12-13,15-16H2,1H3/t18-/m0/s1
InChIKeyHLJACWICPMCAEP-SFHVURJKSA-N
MW449.53 g/mol
LogP2.65
Rot. Bonds9

About N-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide

N-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide (PubChem CID 1125517) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
PubChem CID1125517
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC NameN-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(C[C@@H](O)CN1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H27N3O6S/c1-30-21-11-10-17(24(26)27)14-20(21)23(31(28,29)19-8-4-2-5-9-19)16-18(25)15-22-12-6-3-7-13-22/h2,4-5,8-11,14,18,25H,3,6-7,12-13,15-16H2,1H3/t18-/m0/s1
InChIKeyHLJACWICPMCAEP-SFHVURJKSA-N
XLogP2.65
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(2-hydroxy-3-piperidin-1-ylpropyl)-N-(4-nitrophenyl)benzenesulfonamide;hydrochloride
CID 52998314
N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 3152323
N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 1125478
N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 6549429
N-(2-hydroxy-3-piperidin-1-ylpropyl)-N-phenylnaphthalene-2-sulfonamide
CID 3293139
2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid
CID 28590072
N-[(2R)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 95389641
N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-4-methyl-N-(3-nitrophenyl)benzenesulfonamide
CID 1421082
N-ethyl-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 141074930
N-(2,5-dichlorophenyl)-N-(2-hydroxy-3-piperidin-1-ylpropyl)-4-methylbenzenesulfonamide
CID 2884063
methyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate
CID 100518837
N-[4-[ethyl-(2-methoxy-5-nitrophenyl)sulfamoyl]phenyl]acetamide
CID 100500433

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide?
The IUPAC name of N-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide (CID 1125517) is N-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide is COc1ccc([N+](=O)[O-])cc1N(C[C@@H](O)CN1CCCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide?
The InChIKey is HLJACWICPMCAEP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-30-21-11-10-17(24(26)27)14-20(21)23(31(28,29)19-8-4-2-5-9-19)16-18(25)15-22-12-6-3-7-13-22/h2,4-5,8-11,14,18,25H,3,6-7,12-13,15-16H2,1H3/t18-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide?
N-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide has a molecular weight of 449.53 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 1125517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).