4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]-5-nitrobenzenesulfonamide;hydrochloride

C14H21ClN4O5S — CID 119491421

IUPAC4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]-5-nitrobenzenesulfonamide;hydrochloride
SMILESCNC1CCCN(C(=O)c2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2C)C1.Cl
InChIInChI=1S/C14H20N4O5S.ClH/c1-9-12(14(19)17-5-3-4-10(8-17)16-2)6-11(24(15,22)23)7-13(9)18(20)21;/h6-7,10,16H,3-5,8H2,1-2H3,(H2,15,22,23);1H
InChIKeyQHVLNWHJCOWHNN-UHFFFAOYSA-N
MW392.87 g/mol
LogP0.80
Rot. Bonds4

About 4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]-5-nitrobenzenesulfonamide;hydrochloride

4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]-5-nitrobenzenesulfonamide;hydrochloride (PubChem CID 119491421) has the molecular formula C14H21ClN4O5S and a molecular weight of 392.87 g/mol. Its IUPAC name is 4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]-5-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]-5-nitrobenzenesulfonamide;hydrochloride
PubChem CID119491421
Molecular FormulaC14H21ClN4O5S
Molecular Weight392.87 g/mol
Exact Mass392.09
IUPAC Name4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]-5-nitrobenzenesulfonamide;hydrochloride
SMILESCNC1CCCN(C(=O)c2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2C)C1.Cl
InChIInChI=1S/C14H20N4O5S.ClH/c1-9-12(14(19)17-5-3-4-10(8-17)16-2)6-11(24(15,22)23)7-13(9)18(20)21;/h6-7,10,16H,3-5,8H2,1-2H3,(H2,15,22,23);1H
InChIKeyQHVLNWHJCOWHNN-UHFFFAOYSA-N
XLogP0.80
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromo-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 126768787
(2-amino-5-methyl-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119491320
(2-bromo-5-fluoro-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492338
[3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 62534652
N-cyclopropyl-4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 119490233
2-methyl-5-[3-(methylamino)piperidine-1-carbonyl]furan-3-sulfonamide
CID 119493911
(2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535777
ethyl 2-methyl-5-[4-(methylamino)piperidin-1-yl]sulfonyl-3-nitrobenzoate;hydrochloride
CID 119979896
(3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119377680
4-methyl-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 60635809
2-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 124575570
[3-(methylamino)piperidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone;hydrochloride
CID 119487885

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]-5-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of 4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]-5-nitrobenzenesulfonamide;hydrochloride (CID 119491421) is 4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]-5-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]-5-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]-5-nitrobenzenesulfonamide;hydrochloride is CNC1CCCN(C(=O)c2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2C)C1.Cl.
What is the InChIKey of 4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]-5-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is QHVLNWHJCOWHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O5S.ClH/c1-9-12(14(19)17-5-3-4-10(8-17)16-2)6-11(24(15,22)23)7-13(9)18(20)21;/h6-7,10,16H,3-5,8H2,1-2H3,(H2,15,22,23);1H.
What are the key properties of 4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]-5-nitrobenzenesulfonamide;hydrochloride?
4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]-5-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 392.87 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]-5-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119491421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).