2-chloro-5-nitro-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide

C23H21ClN4O5S — CID 41048753

IUPAC2-chloro-5-nitro-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2)cc1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C23H21ClN4O5S/c24-21-11-8-18(28(30)31)14-20(21)23(29)26-17-6-9-19(10-7-17)34(32,33)27-13-2-1-5-22(27)16-4-3-12-25-15-16/h3-4,6-12,14-15,22H,1-2,5,13H2,(H,26,29)/t22-/m1/s1
InChIKeyNVUGFBSYFMKWMG-JOCHJYFZSA-N
MW500.96 g/mol
LogP4.81
Rot. Bonds6

About 2-chloro-5-nitro-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide

2-chloro-5-nitro-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide (PubChem CID 41048753) has the molecular formula C23H21ClN4O5S and a molecular weight of 500.96 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
PubChem CID41048753
Molecular FormulaC23H21ClN4O5S
Molecular Weight500.96 g/mol
Exact Mass500.09
IUPAC Name2-chloro-5-nitro-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2)cc1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C23H21ClN4O5S/c24-21-11-8-18(28(30)31)14-20(21)23(29)26-17-6-9-19(10-7-17)34(32,33)27-13-2-1-5-22(27)16-4-3-12-25-15-16/h3-4,6-12,14-15,22H,1-2,5,13H2,(H,26,29)/t22-/m1/s1
InChIKeyNVUGFBSYFMKWMG-JOCHJYFZSA-N
XLogP4.81
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-chloro-5-nitro-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide?
The IUPAC name of 2-chloro-5-nitro-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide (CID 41048753) is 2-chloro-5-nitro-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide.
What is the SMILES notation for 2-chloro-5-nitro-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide?
The canonical SMILES for 2-chloro-5-nitro-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide is O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2)cc1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-5-nitro-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide?
The InChIKey is NVUGFBSYFMKWMG-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H21ClN4O5S/c24-21-11-8-18(28(30)31)14-20(21)23(29)26-17-6-9-19(10-7-17)34(32,33)27-13-2-1-5-22(27)16-4-3-12-25-15-16/h3-4,6-12,14-15,22H,1-2,5,13H2,(H,26,29)/t22-/m1/s1.
What are the key properties of 2-chloro-5-nitro-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide?
2-chloro-5-nitro-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide has a molecular weight of 500.96 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide is sourced from PubChem (CID 41048753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).