N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide

C21H23ClFN3O5S — CID 31181703

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N(C)Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H23ClFN3O5S/c1-14-6-7-16(26(28)29)12-20(14)32(30,31)25-10-8-15(9-11-25)21(27)24(2)13-17-18(22)4-3-5-19(17)23/h3-7,12,15H,8-11,13H2,1-2H3
InChIKeyXZNOREDETINLOR-UHFFFAOYSA-N
MW483.95 g/mol
LogP3.76
Rot. Bonds6

About N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide

N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 31181703) has the molecular formula C21H23ClFN3O5S and a molecular weight of 483.95 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID31181703
Molecular FormulaC21H23ClFN3O5S
Molecular Weight483.95 g/mol
Exact Mass483.10
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N(C)Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H23ClFN3O5S/c1-14-6-7-16(26(28)29)12-20(14)32(30,31)25-10-8-15(9-11-25)21(27)24(2)13-17-18(22)4-3-5-19(17)23/h3-7,12,15H,8-11,13H2,1-2H3
InChIKeyXZNOREDETINLOR-UHFFFAOYSA-N
XLogP3.76
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 53.76
H-Bond Donors ≤ 50
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

N-[(2-chloro-6-fluorophenyl)methyl]-1-(2-fluorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 30278857
N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,5-dichlorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 31287206
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide
CID 55897801
(2-chloro-6-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 38118385
N-benzyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26292172
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 4820104
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 55661948
N-(furan-2-ylmethyl)-1-(2-methyl-5-nitrophenyl)sulfonyl-N-(4-methylphenyl)piperidine-4-carboxamide
CID 31963917
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone
CID 119401571
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 24517813
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401570

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide (CID 31181703) is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N(C)Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is XZNOREDETINLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O5S/c1-14-6-7-16(26(28)29)12-20(14)32(30,31)25-10-8-15(9-11-25)21(27)24(2)13-17-18(22)4-3-5-19(17)23/h3-7,12,15H,8-11,13H2,1-2H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 483.95 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 31181703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).