N-(4-chloro-3-nitrophenyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide

C21H22ClN3O5S — CID 55363434

IUPACN-(4-chloro-3-nitrophenyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C21H22ClN3O5S/c22-19-7-5-17(13-20(19)25(27)28)23-21(26)15-8-10-24(11-9-15)31(29,30)18-6-4-14-2-1-3-16(14)12-18/h4-7,12-13,15H,1-3,8-11H2,(H,23,26)
InChIKeyVJUUBYVYZCWXNZ-UHFFFAOYSA-N
MW463.94 g/mol
LogP3.78
Rot. Bonds5

About N-(4-chloro-3-nitrophenyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide

N-(4-chloro-3-nitrophenyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide (PubChem CID 55363434) has the molecular formula C21H22ClN3O5S and a molecular weight of 463.94 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide
PubChem CID55363434
Molecular FormulaC21H22ClN3O5S
Molecular Weight463.94 g/mol
Exact Mass463.10
IUPAC NameN-(4-chloro-3-nitrophenyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C21H22ClN3O5S/c22-19-7-5-17(13-20(19)25(27)28)23-21(26)15-8-10-24(11-9-15)31(29,30)18-6-4-14-2-1-3-16(14)12-18/h4-7,12-13,15H,1-3,8-11H2,(H,23,26)
InChIKeyVJUUBYVYZCWXNZ-UHFFFAOYSA-N
XLogP3.78
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 53.78
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

N-(4-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 30844732
N-[4-(methylcarbamoylamino)phenyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 46518214
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-hydroxypiperidine-4-carboxamide
CID 25358979
N-(2,3-dihydro-1H-inden-5-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 1432061
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-pyridin-3-ylpiperidine-4-carboxamide
CID 30859604
N-tert-butyl-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide
CID 51175570
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylsulfonylpiperidine-4-carboxamide
CID 146154894
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[2-(dimethylamino)quinolin-6-yl]piperidine-4-carboxamide
CID 162523033
N-(5-chloro-2-methylphenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 30843616
N-(2,5-difluorophenyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide
CID 30854662
1-(4-chloro-3-nitrophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
CID 9442223
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]piperidine-4-carboxamide
CID 55817763

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide (CID 55363434) is N-(4-chloro-3-nitrophenyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide is O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide?
The InChIKey is VJUUBYVYZCWXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5S/c22-19-7-5-17(13-20(19)25(27)28)23-21(26)15-8-10-24(11-9-15)31(29,30)18-6-4-14-2-1-3-16(14)12-18/h4-7,12-13,15H,1-3,8-11H2,(H,23,26).
What are the key properties of N-(4-chloro-3-nitrophenyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide?
N-(4-chloro-3-nitrophenyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide has a molecular weight of 463.94 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 55363434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).