2,3-dimethyl-5-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride

C13H20ClN3O4S — CID 120716707

IUPAC2,3-dimethyl-5-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N[C@H]2CCCNC2)c1C.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-9-6-12(16(17)18)7-13(10(9)2)21(19,20)15-11-4-3-5-14-8-11;/h6-7,11,14-15H,3-5,8H2,1-2H3;1H/t11-;/m0./s1
InChIKeyPCTNMHBYVBBBBL-MERQFXBCSA-N
MW349.84 g/mol
LogP1.66
Rot. Bonds4

About 2,3-dimethyl-5-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride

2,3-dimethyl-5-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride (PubChem CID 120716707) has the molecular formula C13H20ClN3O4S and a molecular weight of 349.84 g/mol. Its IUPAC name is 2,3-dimethyl-5-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2,3-dimethyl-5-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
PubChem CID120716707
Molecular FormulaC13H20ClN3O4S
Molecular Weight349.84 g/mol
Exact Mass349.09
IUPAC Name2,3-dimethyl-5-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N[C@H]2CCCNC2)c1C.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-9-6-12(16(17)18)7-13(10(9)2)21(19,20)15-11-4-3-5-14-8-11;/h6-7,11,14-15H,3-5,8H2,1-2H3;1H/t11-;/m0./s1
InChIKeyPCTNMHBYVBBBBL-MERQFXBCSA-N
XLogP1.66
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 51.66
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-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 62380980
2-methyl-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716604
2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide
CID 120726595
2,6-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960405
2,5-dimethyl-3-methylsulfonyl-N-piperidin-3-ylbenzenesulfonamide
CID 119964596
2-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723641
5-bromo-2-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964575
3-bromo-4-methyl-5-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964387
2-chloro-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685707
5-chloro-2-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716768
4-chloro-2-methyl-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723768
4-fluoro-2-nitro-N-piperidin-3-ylbenzenesulfonamide
CID 63321601

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride?
The IUPAC name of 2,3-dimethyl-5-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride (CID 120716707) is 2,3-dimethyl-5-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2,3-dimethyl-5-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 2,3-dimethyl-5-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N[C@H]2CCCNC2)c1C.Cl.
What is the InChIKey of 2,3-dimethyl-5-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride?
The InChIKey is PCTNMHBYVBBBBL-MERQFXBCSA-N. The full InChI is InChI=1S/C13H19N3O4S.ClH/c1-9-6-12(16(17)18)7-13(10(9)2)21(19,20)15-11-4-3-5-14-8-11;/h6-7,11,14-15H,3-5,8H2,1-2H3;1H/t11-;/m0./s1.
What are the key properties of 2,3-dimethyl-5-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride?
2,3-dimethyl-5-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride has a molecular weight of 349.84 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120716707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).