N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2-nitroanilino)propanamide

C21H26N4O5S — CID 24620463

IUPACN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2-nitroanilino)propanamide
SMILESCc1ccc(NC(=O)CCNc2ccccc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H26N4O5S/c1-16-9-10-17(15-20(16)31(29,30)24-13-5-2-6-14-24)23-21(26)11-12-22-18-7-3-4-8-19(18)25(27)28/h3-4,7-10,15,22H,2,5-6,11-14H2,1H3,(H,23,26)
InChIKeyXDEYMVLECIAGQF-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.52
Rot. Bonds8

About N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2-nitroanilino)propanamide

N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2-nitroanilino)propanamide (PubChem CID 24620463) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2-nitroanilino)propanamide
PubChem CID24620463
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC NameN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2-nitroanilino)propanamide
SMILESCc1ccc(NC(=O)CCNc2ccccc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H26N4O5S/c1-16-9-10-17(15-20(16)31(29,30)24-13-5-2-6-14-24)23-21(26)11-12-22-18-7-3-4-8-19(18)25(27)28/h3-4,7-10,15,22H,2,5-6,11-14H2,1H3,(H,23,26)
InChIKeyXDEYMVLECIAGQF-UHFFFAOYSA-N
XLogP3.52
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
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-methyl-N-[2-(2-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 41275493
3-amino-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119263648
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 4273117
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
N-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide
CID 46478294
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-phenoxypropanamide
CID 35728693
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 24635451
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-4-chloro-2-nitrobenzamide
CID 26774161
N-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]-2-methylbenzamide
CID 24687782
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-pyrazol-1-ylpropanamide
CID 86979931
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-ylpropanamide
CID 31009711

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2-nitroanilino)propanamide?
The IUPAC name of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2-nitroanilino)propanamide (CID 24620463) is N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2-nitroanilino)propanamide is Cc1ccc(NC(=O)CCNc2ccccc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2-nitroanilino)propanamide?
The InChIKey is XDEYMVLECIAGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-16-9-10-17(15-20(16)31(29,30)24-13-5-2-6-14-24)23-21(26)11-12-22-18-7-3-4-8-19(18)25(27)28/h3-4,7-10,15,22H,2,5-6,11-14H2,1H3,(H,23,26).
What are the key properties of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2-nitroanilino)propanamide?
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2-nitroanilino)propanamide has a molecular weight of 446.53 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 24620463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).