1-(2-nitrophenyl)sulfonyl-2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one

C17H19N5O5S — CID 175405261

IUPAC1-(2-nitrophenyl)sulfonyl-2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one
SMILESCC(C)n1cc(C=C2CC(=O)CCN2S(=O)(=O)c2ccccc2[N+](=O)[O-])nn1
InChIInChI=1S/C17H19N5O5S/c1-12(2)20-11-13(18-19-20)9-14-10-15(23)7-8-21(14)28(26,27)17-6-4-3-5-16(17)22(24)25/h3-6,9,11-12H,7-8,10H2,1-2H3
InChIKeyRCNALRDQUNGVAX-UHFFFAOYSA-N
MW405.44 g/mol
LogP2.16
Rot. Bonds5

About 1-(2-nitrophenyl)sulfonyl-2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one

1-(2-nitrophenyl)sulfonyl-2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one (PubChem CID 175405261) has the molecular formula C17H19N5O5S and a molecular weight of 405.44 g/mol. Its IUPAC name is 1-(2-nitrophenyl)sulfonyl-2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name1-(2-nitrophenyl)sulfonyl-2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one
PubChem CID175405261
Molecular FormulaC17H19N5O5S
Molecular Weight405.44 g/mol
Exact Mass405.11
IUPAC Name1-(2-nitrophenyl)sulfonyl-2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one
SMILESCC(C)n1cc(C=C2CC(=O)CCN2S(=O)(=O)c2ccccc2[N+](=O)[O-])nn1
InChIInChI=1S/C17H19N5O5S/c1-12(2)20-11-13(18-19-20)9-14-10-15(23)7-8-21(14)28(26,27)17-6-4-3-5-16(17)22(24)25/h3-6,9,11-12H,7-8,10H2,1-2H3
InChIKeyRCNALRDQUNGVAX-UHFFFAOYSA-N
XLogP2.16
TPSA128.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2-nitrophenyl)sulfonyl-2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-nitrophenyl)sulfonyl-3,5-bis[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one
CID 163215342
1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596741
3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one
CID 114508484
4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene
CID 101172308
2-methyl-1-(2-nitrophenyl)sulfonyl-5-propan-2-ylpyrrolidine
CID 177473183
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55755643
1-(4-chlorophenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342939
1-(2-nitrophenyl)sulfonyl-1,5-diazocane
CID 121014557
(2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 9493066

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)sulfonyl-2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one?
The IUPAC name of 1-(2-nitrophenyl)sulfonyl-2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one (CID 175405261) is 1-(2-nitrophenyl)sulfonyl-2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one.
What is the SMILES notation for 1-(2-nitrophenyl)sulfonyl-2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one?
The canonical SMILES for 1-(2-nitrophenyl)sulfonyl-2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one is CC(C)n1cc(C=C2CC(=O)CCN2S(=O)(=O)c2ccccc2[N+](=O)[O-])nn1.
What is the InChIKey of 1-(2-nitrophenyl)sulfonyl-2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one?
The InChIKey is RCNALRDQUNGVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O5S/c1-12(2)20-11-13(18-19-20)9-14-10-15(23)7-8-21(14)28(26,27)17-6-4-3-5-16(17)22(24)25/h3-6,9,11-12H,7-8,10H2,1-2H3.
What are the key properties of 1-(2-nitrophenyl)sulfonyl-2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one?
1-(2-nitrophenyl)sulfonyl-2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one has a molecular weight of 405.44 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)sulfonyl-2-[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one is sourced from PubChem (CID 175405261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).