1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide

C17H24N4O5S — CID 5014725

IUPAC1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H24N4O5S/c18-17(22)13-6-10-19(11-7-13)15-5-4-14(12-16(15)21(23)24)27(25,26)20-8-2-1-3-9-20/h4-5,12-13H,1-3,6-11H2,(H2,18,22)
InChIKeyNRACFNVEUSUIRY-UHFFFAOYSA-N
MW396.47 g/mol
LogP1.47
Rot. Bonds5

About 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide

1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide (PubChem CID 5014725) has the molecular formula C17H24N4O5S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
PubChem CID5014725
Molecular FormulaC17H24N4O5S
Molecular Weight396.47 g/mol
Exact Mass396.15
IUPAC Name1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H24N4O5S/c18-17(22)13-6-10-19(11-7-13)15-5-4-14(12-16(15)21(23)24)27(25,26)20-8-2-1-3-9-20/h4-5,12-13H,1-3,6-11H2,(H2,18,22)
InChIKeyNRACFNVEUSUIRY-UHFFFAOYSA-N
XLogP1.47
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.47
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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Related Compounds

3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide
CID 3092847
1-[2-Nitro-4-(piperidine-1-sulfonyl)phenyl]piperidine-4-carboxylic acid
CID 4868358
1-[4-(2-Nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone
CID 4544760
1-[4-(Morpholine-4-sulfonyl)-2-nitrophenyl]piperidine-4-carboxylic acid
CID 3862082
CB29 (derivative 14)
CID 28020013
CB29 (derivative 19)
CID 17560769
CB29 (derivative 13)
CID 24661959
1-[2-Nitro-4-(piperidylsulfonyl)phenyl]pyrrolidin-2-one
CID 2829410
3-nitro-4-(2-oxopyrrolidin-1-yl)-N,N-dipropylbenzenesulfonamide
CID 3119447
4-[(3-Nitro-4-piperazin-1-ylphenyl)sulfonyl]morpholine
CID 3779124
4-(4-methylpiperazin-1-yl)-3-nitro-N-phenylbenzenesulfonamide
CID 4018537
N-(3-morpholin-4-ylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 4578832

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide (CID 5014725) is 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide is NC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide?
The InChIKey is NRACFNVEUSUIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S/c18-17(22)13-6-10-19(11-7-13)15-5-4-14(12-16(15)21(23)24)27(25,26)20-8-2-1-3-9-20/h4-5,12-13H,1-3,6-11H2,(H2,18,22).
What are the key properties of 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide?
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 5014725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).