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

C16H22ClN3O5S — CID 4097205

IUPACN-butan-2-yl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCCC(C)NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C16H22ClN3O5S/c1-3-11(2)18-16(21)12-6-8-19(9-7-12)26(24,25)15-10-13(20(22)23)4-5-14(15)17/h4-5,10-12H,3,6-9H2,1-2H3,(H,18,21)
InChIKeyCFLGCXYDGLMNCD-UHFFFAOYSA-N
MW403.89 g/mol
LogP2.56
Rot. Bonds6

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

N-butan-2-yl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 4097205) has the molecular formula C16H22ClN3O5S and a molecular weight of 403.89 g/mol. Its IUPAC name is N-butan-2-yl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID4097205
Molecular FormulaC16H22ClN3O5S
Molecular Weight403.89 g/mol
Exact Mass403.10
IUPAC NameN-butan-2-yl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCCC(C)NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C16H22ClN3O5S/c1-3-11(2)18-16(21)12-6-8-19(9-7-12)26(24,25)15-10-13(20(22)23)4-5-14(15)17/h4-5,10-12H,3,6-9H2,1-2H3,(H,18,21)
InChIKeyCFLGCXYDGLMNCD-UHFFFAOYSA-N
XLogP2.56
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 52.56
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-butan-2-yl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-butan-2-yl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide (CID 4097205) is N-butan-2-yl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-butan-2-yl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-butan-2-yl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide is CCC(C)NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1.
What is the InChIKey of N-butan-2-yl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is CFLGCXYDGLMNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O5S/c1-3-11(2)18-16(21)12-6-8-19(9-7-12)26(24,25)15-10-13(20(22)23)4-5-14(15)17/h4-5,10-12H,3,6-9H2,1-2H3,(H,18,21).
What are the key properties of N-butan-2-yl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
N-butan-2-yl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 403.89 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 4097205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).