1-[(4-chlorophenyl)methyl]-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidin-4-amine

C17H20ClN3O4S2 — CID 133440607

IUPAC1-[(4-chlorophenyl)methyl]-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidin-4-amine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NC2CCN(Cc3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C17H20ClN3O4S2/c1-27(24,25)16-10-15(21(22)23)17(26-16)19-14-6-8-20(9-7-14)11-12-2-4-13(18)5-3-12/h2-5,10,14,19H,6-9,11H2,1H3
InChIKeySQFOLQAJLRNLHU-UHFFFAOYSA-N
MW429.95 g/mol
LogP3.79
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidin-4-amine

1-[(4-chlorophenyl)methyl]-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidin-4-amine (PubChem CID 133440607) has the molecular formula C17H20ClN3O4S2 and a molecular weight of 429.95 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidin-4-amine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidin-4-amine
PubChem CID133440607
Molecular FormulaC17H20ClN3O4S2
Molecular Weight429.95 g/mol
Exact Mass429.06
IUPAC Name1-[(4-chlorophenyl)methyl]-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidin-4-amine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NC2CCN(Cc3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C17H20ClN3O4S2/c1-27(24,25)16-10-15(21(22)23)17(26-16)19-14-6-8-20(9-7-14)11-12-2-4-13(18)5-3-12/h2-5,10,14,19H,6-9,11H2,1H3
InChIKeySQFOLQAJLRNLHU-UHFFFAOYSA-N
XLogP3.79
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423964
5-methylsulfonyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thiophen-2-amine
CID 133486795
5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-nitrobenzamide
CID 8590047
1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923396
N-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133480385
N-[(1R,2R)-2-ethoxycyclohexyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 122151681
2,2,5,5-tetramethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)oxolan-3-amine
CID 133439540
5-chloro-N-(1-ethylpiperidin-4-yl)-4-nitrothiophene-2-sulfonamide
CID 80735211
1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one
CID 133423929
N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440796
1-[(3,4-difluorophenyl)methyl]-N-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133359874
N-(1-benzylpiperidin-4-yl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 46823312

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidin-4-amine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidin-4-amine (CID 133440607) is 1-[(4-chlorophenyl)methyl]-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidin-4-amine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidin-4-amine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidin-4-amine is CS(=O)(=O)c1cc([N+](=O)[O-])c(NC2CCN(Cc3ccc(Cl)cc3)CC2)s1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidin-4-amine?
The InChIKey is SQFOLQAJLRNLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4S2/c1-27(24,25)16-10-15(21(22)23)17(26-16)19-14-6-8-20(9-7-14)11-12-2-4-13(18)5-3-12/h2-5,10,14,19H,6-9,11H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidin-4-amine?
1-[(4-chlorophenyl)methyl]-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidin-4-amine has a molecular weight of 429.95 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidin-4-amine is sourced from PubChem (CID 133440607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).