N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide

C22H26N4O5S — CID 46677915

IUPACN-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCC1CCCN(c2ccc(C(=O)Nc3cccc(S(=O)(=O)NC4CC4)c3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C22H26N4O5S/c1-15-4-3-11-25(14-15)20-10-7-16(12-21(20)26(28)29)22(27)23-18-5-2-6-19(13-18)32(30,31)24-17-8-9-17/h2,5-7,10,12-13,15,17,24H,3-4,8-9,11,14H2,1H3,(H,23,27)
InChIKeyJOHVHGPOJLTKMS-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.52
Rot. Bonds7

About N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide

N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 46677915) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
PubChem CID46677915
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC NameN-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCC1CCCN(c2ccc(C(=O)Nc3cccc(S(=O)(=O)NC4CC4)c3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C22H26N4O5S/c1-15-4-3-11-25(14-15)20-10-7-16(12-21(20)26(28)29)22(27)23-18-5-2-6-19(13-18)32(30,31)24-17-8-9-17/h2,5-7,10,12-13,15,17,24H,3-4,8-9,11,14H2,1H3,(H,23,27)
InChIKeyJOHVHGPOJLTKMS-UHFFFAOYSA-N
XLogP3.52
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
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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Related Compounds

4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 7900719
N-(3-chloro-4-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900467
4-(3-methylpiperidin-1-yl)-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 18273584
N-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7922620
N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 18276209
N-(2-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892873
N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 29304903
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
N-(3-acetamido-4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46540871
N-(2-ethyl-6-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900264
N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 27447562
N-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46652921

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide (CID 46677915) is N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide is CC1CCCN(c2ccc(C(=O)Nc3cccc(S(=O)(=O)NC4CC4)c3)cc2[N+](=O)[O-])C1.
What is the InChIKey of N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide?
The InChIKey is JOHVHGPOJLTKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-15-4-3-11-25(14-15)20-10-7-16(12-21(20)26(28)29)22(27)23-18-5-2-6-19(13-18)32(30,31)24-17-8-9-17/h2,5-7,10,12-13,15,17,24H,3-4,8-9,11,14H2,1H3,(H,23,27).
What are the key properties of N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide?
N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 458.54 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 46677915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).