N-benzyl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide

C19H20ClN3O5S — CID 3320959

IUPACN-benzyl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C19H20ClN3O5S/c20-17-7-6-16(23(25)26)12-18(17)29(27,28)22-10-8-15(9-11-22)19(24)21-13-14-4-2-1-3-5-14/h1-7,12,15H,8-11,13H2,(H,21,24)
InChIKeyMQXMYWVZKDOMBR-UHFFFAOYSA-N
MW437.91 g/mol
LogP2.97
Rot. Bonds6

About N-benzyl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide

N-benzyl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 3320959) has the molecular formula C19H20ClN3O5S and a molecular weight of 437.91 g/mol. Its IUPAC name is N-benzyl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID3320959
Molecular FormulaC19H20ClN3O5S
Molecular Weight437.91 g/mol
Exact Mass437.08
IUPAC NameN-benzyl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C19H20ClN3O5S/c20-17-7-6-16(23(25)26)12-18(17)29(27,28)22-10-8-15(9-11-22)19(24)21-13-14-4-2-1-3-5-14/h1-7,12,15H,8-11,13H2,(H,21,24)
InChIKeyMQXMYWVZKDOMBR-UHFFFAOYSA-N
XLogP2.97
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide (CID 3320959) is N-benzyl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide is O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1.
What is the InChIKey of N-benzyl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is MQXMYWVZKDOMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O5S/c20-17-7-6-16(23(25)26)12-18(17)29(27,28)22-10-8-15(9-11-22)19(24)21-13-14-4-2-1-3-5-14/h1-7,12,15H,8-11,13H2,(H,21,24).
What are the key properties of N-benzyl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
N-benzyl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 437.91 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3320959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).