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

C19H21N3O5S — CID 1011635

IUPACN-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C19H21N3O5S/c1-14-9-11-21(12-10-14)28(26,27)18-7-5-16(6-8-18)20-19(23)15-3-2-4-17(13-15)22(24)25/h2-8,13-14H,9-12H2,1H3,(H,20,23)
InChIKeyLRINVSUYYIOLHX-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.27
Rot. Bonds5

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

N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide (PubChem CID 1011635) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide
PubChem CID1011635
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC NameN-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C19H21N3O5S/c1-14-9-11-21(12-10-14)28(26,27)18-7-5-16(6-8-18)20-19(23)15-3-2-4-17(13-15)22(24)25/h2-8,13-14H,9-12H2,1H3,(H,20,23)
InChIKeyLRINVSUYYIOLHX-UHFFFAOYSA-N
XLogP3.27
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.27
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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Related Compounds

3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1011529
2-chloro-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitrobenzamide
CID 26862516
4-bromo-3-(4-methylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide
CID 1310346
3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 31512558
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(methylsulfanylmethyl)benzamide
CID 9328413
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(3-nitroanilino)ethanone
CID 110824165
3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759828
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide
CID 55347661
1-[(3-nitrobenzoyl)amino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 131737969
4-fluoro-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 1010611
1-methyl-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-oxopyridine-4-carboxamide
CID 39991070
4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride
CID 13315406

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide (CID 1011635) is N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide is CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide?
The InChIKey is LRINVSUYYIOLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-14-9-11-21(12-10-14)28(26,27)18-7-5-16(6-8-18)20-19(23)15-3-2-4-17(13-15)22(24)25/h2-8,13-14H,9-12H2,1H3,(H,20,23).
What are the key properties of N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide?
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide has a molecular weight of 403.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 1011635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).