1-(4-chloro-3-nitrophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide

C15H18ClN3O5S — CID 9442223

IUPAC1-(4-chloro-3-nitrophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
SMILESC=CCNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H18ClN3O5S/c1-2-7-17-15(20)11-5-8-18(9-6-11)25(23,24)12-3-4-13(16)14(10-12)19(21)22/h2-4,10-11H,1,5-9H2,(H,17,20)
InChIKeyNVCOPNLECLYDGN-UHFFFAOYSA-N
MW387.85 g/mol
LogP1.95
Rot. Bonds6

About 1-(4-chloro-3-nitrophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide

1-(4-chloro-3-nitrophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide (PubChem CID 9442223) has the molecular formula C15H18ClN3O5S and a molecular weight of 387.85 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
PubChem CID9442223
Molecular FormulaC15H18ClN3O5S
Molecular Weight387.85 g/mol
Exact Mass387.07
IUPAC Name1-(4-chloro-3-nitrophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
SMILESC=CCNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H18ClN3O5S/c1-2-7-17-15(20)11-5-8-18(9-6-11)25(23,24)12-3-4-13(16)14(10-12)19(21)22/h2-4,10-11H,1,5-9H2,(H,17,20)
InChIKeyNVCOPNLECLYDGN-UHFFFAOYSA-N
XLogP1.95
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-propan-2-ylphenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
CID 40628999
1-(2,5-dichlorophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
CID 3157088
N-(4-chloro-3-nitrophenyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide
CID 55363434
[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 62061632
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-prop-2-enylpiperidine-3-carboxamide
CID 4007338
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114678258
N-ethyl-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxamide
CID 30869113
N-cyclopropyl-1-[4-(methylamino)-3-nitrophenyl]sulfonylpiperidine-4-carboxamide
CID 9145817
N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide
CID 90019905
5-(4-chloro-3-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210657
4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
CID 25467394
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46624752

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide (CID 9442223) is 1-(4-chloro-3-nitrophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide is C=CCNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide?
The InChIKey is NVCOPNLECLYDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O5S/c1-2-7-17-15(20)11-5-8-18(9-6-11)25(23,24)12-3-4-13(16)14(10-12)19(21)22/h2-4,10-11H,1,5-9H2,(H,17,20).
What are the key properties of 1-(4-chloro-3-nitrophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide?
1-(4-chloro-3-nitrophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide has a molecular weight of 387.85 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide is sourced from PubChem (CID 9442223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).