2-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride

C14H21Cl2N3O4S — CID 120727360

IUPAC2-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
SMILESCc1c(Cl)cc(S(=O)(=O)N2CCCC(CCN)C2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H20ClN3O4S.ClH/c1-10-13(15)7-12(8-14(10)18(19)20)23(21,22)17-6-2-3-11(9-17)4-5-16;/h7-8,11H,2-6,9,16H2,1H3;1H
InChIKeyNEHLRTJMWSVQRT-UHFFFAOYSA-N
MW398.31 g/mol
LogP2.73
Rot. Bonds5

About 2-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride

2-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride (PubChem CID 120727360) has the molecular formula C14H21Cl2N3O4S and a molecular weight of 398.31 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
PubChem CID120727360
Molecular FormulaC14H21Cl2N3O4S
Molecular Weight398.31 g/mol
Exact Mass397.06
IUPAC Name2-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
SMILESCc1c(Cl)cc(S(=O)(=O)N2CCCC(CCN)C2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H20ClN3O4S.ClH/c1-10-13(15)7-12(8-14(10)18(19)20)23(21,22)17-6-2-3-11(9-17)4-5-16;/h7-8,11H,2-6,9,16H2,1H3;1H
InChIKeyNEHLRTJMWSVQRT-UHFFFAOYSA-N
XLogP2.73
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
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-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977464
(4aS,8aS)-2-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11933547
2-[1-(3,5-dichlorophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120727357
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119962942
1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 120582971
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid
CID 45290860
[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 62061632
1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959764
2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120727112
[1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-yl]methanol
CID 3325667
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120726084
1-[1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120706561

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The IUPAC name of 2-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride (CID 120727360) is 2-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 2-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride is Cc1c(Cl)cc(S(=O)(=O)N2CCCC(CCN)C2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 2-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The InChIKey is NEHLRTJMWSVQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O4S.ClH/c1-10-13(15)7-12(8-14(10)18(19)20)23(21,22)17-6-2-3-11(9-17)4-5-16;/h7-8,11H,2-6,9,16H2,1H3;1H.
What are the key properties of 2-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
2-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride has a molecular weight of 398.31 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 120727360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).