N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride

C16H25ClN4O5S — CID 119543466

IUPACN-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride
SMILESCNCC1CCN(C(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.Cl
InChIInChI=1S/C16H24N4O5S.ClH/c1-17-12-13-7-10-19(11-8-13)16(21)6-9-18-26(24,25)15-4-2-14(3-5-15)20(22)23;/h2-5,13,17-18H,6-12H2,1H3;1H
InChIKeyUAUREYCYNCDALB-UHFFFAOYSA-N
MW420.92 g/mol
LogP1.14
Rot. Bonds8

About N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride

N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride (PubChem CID 119543466) has the molecular formula C16H25ClN4O5S and a molecular weight of 420.92 g/mol. Its IUPAC name is N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride
PubChem CID119543466
Molecular FormulaC16H25ClN4O5S
Molecular Weight420.92 g/mol
Exact Mass420.12
IUPAC NameN-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride
SMILESCNCC1CCN(C(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.Cl
InChIInChI=1S/C16H24N4O5S.ClH/c1-17-12-13-7-10-19(11-8-13)16(21)6-9-18-26(24,25)15-4-2-14(3-5-15)20(22)23;/h2-5,13,17-18H,6-12H2,1H3;1H
InChIKeyUAUREYCYNCDALB-UHFFFAOYSA-N
XLogP1.14
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 51.14
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

N-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119560534
4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17192841
4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119400810
1-[3-[(4-nitrophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid
CID 119355051
4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 17192800
N-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 119647023
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 119538348
1,2-dimethyl-N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]imidazole-4-sulfonamide;hydrochloride
CID 119545803
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride
CID 119412585
4-nitro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887533
2-[1-[3-[(4-fluorophenyl)sulfonylamino]propanoyl]piperidin-4-yl]acetic acid
CID 119178388
2,3,4,5,6-pentamethyl-N-[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride
CID 119542277

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride (CID 119543466) is N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride is CNCC1CCN(C(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.Cl.
What is the InChIKey of N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is UAUREYCYNCDALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O5S.ClH/c1-17-12-13-7-10-19(11-8-13)16(21)6-9-18-26(24,25)15-4-2-14(3-5-15)20(22)23;/h2-5,13,17-18H,6-12H2,1H3;1H.
What are the key properties of N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride?
N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 420.92 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119543466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).