2-methyl-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride

C12H18ClN3O4S — CID 120716604

IUPAC2-methyl-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N[C@H]1CCCNC1.Cl
InChIInChI=1S/C12H17N3O4S.ClH/c1-9-11(15(16)17)5-2-6-12(9)20(18,19)14-10-4-3-7-13-8-10;/h2,5-6,10,13-14H,3-4,7-8H2,1H3;1H/t10-;/m0./s1
InChIKeyYYLJDBULDZDJAD-PPHPATTJSA-N
MW335.81 g/mol
LogP1.36
Rot. Bonds4

About 2-methyl-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride

2-methyl-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride (PubChem CID 120716604) has the molecular formula C12H18ClN3O4S and a molecular weight of 335.81 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
PubChem CID120716604
Molecular FormulaC12H18ClN3O4S
Molecular Weight335.81 g/mol
Exact Mass335.07
IUPAC Name2-methyl-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N[C@H]1CCCNC1.Cl
InChIInChI=1S/C12H17N3O4S.ClH/c1-9-11(15(16)17)5-2-6-12(9)20(18,19)14-10-4-3-7-13-8-10;/h2,5-6,10,13-14H,3-4,7-8H2,1H3;1H/t10-;/m0./s1
InChIKeyYYLJDBULDZDJAD-PPHPATTJSA-N
XLogP1.36
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 51.36
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

2-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723641
2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960629
5-bromo-2-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964575
2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 106995714
2,3-dimethyl-5-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716707
4-fluoro-2-nitro-N-piperidin-3-ylbenzenesulfonamide
CID 63321601
N-(3-aminocyclobutyl)-2-methyl-3-nitrobenzenesulfonamide
CID 43597771
2-methyl-3-nitro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide
CID 47064853
3-bromo-4-methyl-5-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964387
N-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106441017
3-fluoro-2-methyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119966783
4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723780

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride?
The IUPAC name of 2-methyl-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride (CID 120716604) is 2-methyl-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-methyl-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 2-methyl-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N[C@H]1CCCNC1.Cl.
What is the InChIKey of 2-methyl-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride?
The InChIKey is YYLJDBULDZDJAD-PPHPATTJSA-N. The full InChI is InChI=1S/C12H17N3O4S.ClH/c1-9-11(15(16)17)5-2-6-12(9)20(18,19)14-10-4-3-7-13-8-10;/h2,5-6,10,13-14H,3-4,7-8H2,1H3;1H/t10-;/m0./s1.
What are the key properties of 2-methyl-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride?
2-methyl-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride has a molecular weight of 335.81 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120716604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).