1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride

C12H18ClN3O4S — CID 120723708

IUPAC1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CS(=O)(=O)N[C@@H]2CCCNC2)cc1
InChIInChI=1S/C12H17N3O4S.ClH/c16-15(17)12-5-3-10(4-6-12)9-20(18,19)14-11-2-1-7-13-8-11;/h3-6,11,13-14H,1-2,7-9H2;1H/t11-;/m1./s1
InChIKeySZICOPITDUUYFS-RFVHGSKJSA-N
MW335.81 g/mol
LogP1.19
Rot. Bonds5

About 1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride

1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride (PubChem CID 120723708) has the molecular formula C12H18ClN3O4S and a molecular weight of 335.81 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride
PubChem CID120723708
Molecular FormulaC12H18ClN3O4S
Molecular Weight335.81 g/mol
Exact Mass335.07
IUPAC Name1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CS(=O)(=O)N[C@@H]2CCCNC2)cc1
InChIInChI=1S/C12H17N3O4S.ClH/c16-15(17)12-5-3-10(4-6-12)9-20(18,19)14-11-2-1-7-13-8-11;/h3-6,11,13-14H,1-2,7-9H2;1H/t11-;/m1./s1
InChIKeySZICOPITDUUYFS-RFVHGSKJSA-N
XLogP1.19
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 51.19
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

1-(4-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride
CID 119967259
N-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride
CID 120726600
N-(4-hydroxycyclohexyl)-1-(4-nitrophenyl)methanesulfonamide
CID 43419374
methyl 4-[[(3R)-piperidin-3-yl]sulfamoylmethyl]benzoate
CID 104645715
N-(azocan-5-yl)-4-nitrobenzenesulfonamide
CID 165494154
4-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685610
1-(3-chloro-4-fluorophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide
CID 120876434
N-[(1R,2R)-2-hydroxycyclohexyl]-1-(4-nitrophenyl)methanesulfonamide
CID 104922450
4-[(4-nitrophenyl)methylsulfonyl]piperidine;hydrochloride
CID 177197384
N-(2-aminocyclopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 43596906
N-[(3S)-piperidin-3-yl]ethanesulfonamide;hydrochloride
CID 53256488
5-nitro-N-pyrrolidin-3-ylpyridine-2-sulfonamide
CID 71635717

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride?
The IUPAC name of 1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride (CID 120723708) is 1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride.
What is the SMILES notation for 1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride?
The canonical SMILES for 1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride is Cl.O=[N+]([O-])c1ccc(CS(=O)(=O)N[C@@H]2CCCNC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride?
The InChIKey is SZICOPITDUUYFS-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H17N3O4S.ClH/c16-15(17)12-5-3-10(4-6-12)9-20(18,19)14-11-2-1-7-13-8-11;/h3-6,11,13-14H,1-2,7-9H2;1H/t11-;/m1./s1.
What are the key properties of 1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride?
1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride has a molecular weight of 335.81 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 120723708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).