3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-3-ylethyl)propanamide

C16H25N5O5S — CID 119559099

IUPAC3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-3-ylethyl)propanamide
SMILESNS(=O)(=O)c1ccc(NCCC(=O)NCCC2CCCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H25N5O5S/c17-27(25,26)13-3-4-14(15(10-13)21(23)24)19-9-6-16(22)20-8-5-12-2-1-7-18-11-12/h3-4,10,12,18-19H,1-2,5-9,11H2,(H,20,22)(H2,17,25,26)
InChIKeyUPYHLZXSTUMZBY-UHFFFAOYSA-N
MW399.47 g/mol
LogP0.55
Rot. Bonds9

About 3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-3-ylethyl)propanamide

3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-3-ylethyl)propanamide (PubChem CID 119559099) has the molecular formula C16H25N5O5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-3-ylethyl)propanamide.

Molecular Properties

Compound Name3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-3-ylethyl)propanamide
PubChem CID119559099
Molecular FormulaC16H25N5O5S
Molecular Weight399.47 g/mol
Exact Mass399.16
IUPAC Name3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-3-ylethyl)propanamide
SMILESNS(=O)(=O)c1ccc(NCCC(=O)NCCC2CCCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H25N5O5S/c17-27(25,26)13-3-4-14(15(10-13)21(23)24)19-9-6-16(22)20-8-5-12-2-1-7-18-11-12/h3-4,10,12,18-19H,1-2,5-9,11H2,(H,20,22)(H2,17,25,26)
InChIKeyUPYHLZXSTUMZBY-UHFFFAOYSA-N
XLogP0.55
TPSA156.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[2-nitro-4-(trifluoromethyl)anilino]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride
CID 119535554
2-(2-nitroanilino)-N-(2-piperidin-3-ylethyl)acetamide
CID 119557911
3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119555842
3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide
CID 55407564
N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 36838470
N-[2-(3-chlorophenyl)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 39969212
3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 119979191
N-(2-piperidin-3-ylethyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 119558546
N-[3-(4-methoxyphenyl)propyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55978777
2-(2-nitroanilino)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119536497
3-bromo-4-(piperidin-3-ylmethylamino)benzenesulfonamide
CID 80554293
5-bromo-2-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 65343623

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-3-ylethyl)propanamide?
The IUPAC name of 3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-3-ylethyl)propanamide (CID 119559099) is 3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-3-ylethyl)propanamide.
What is the SMILES notation for 3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-3-ylethyl)propanamide?
The canonical SMILES for 3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-3-ylethyl)propanamide is NS(=O)(=O)c1ccc(NCCC(=O)NCCC2CCCNC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-3-ylethyl)propanamide?
The InChIKey is UPYHLZXSTUMZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O5S/c17-27(25,26)13-3-4-14(15(10-13)21(23)24)19-9-6-16(22)20-8-5-12-2-1-7-18-11-12/h3-4,10,12,18-19H,1-2,5-9,11H2,(H,20,22)(H2,17,25,26).
What are the key properties of 3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-3-ylethyl)propanamide?
3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-3-ylethyl)propanamide has a molecular weight of 399.47 g/mol, XLogP of 0.55, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-3-ylethyl)propanamide is sourced from PubChem (CID 119559099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).