1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]benzotriazole

C19H21N5O4S — CID 9212250

IUPAC1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]benzotriazole
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(-n3nnc4ccccc43)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C19H21N5O4S/c1-13-9-14(2)12-22(11-13)29(27,28)15-7-8-18(19(10-15)24(25)26)23-17-6-4-3-5-16(17)20-21-23/h3-8,10,13-14H,9,11-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyZSCNDYHPXJLUTI-KBPBESRZSA-N
MW415.48 g/mol
LogP3.00
Rot. Bonds4

About 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]benzotriazole

1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]benzotriazole (PubChem CID 9212250) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]benzotriazole.

Molecular Properties

Compound Name1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]benzotriazole
PubChem CID9212250
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Name1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]benzotriazole
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(-n3nnc4ccccc43)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C19H21N5O4S/c1-13-9-14(2)12-22(11-13)29(27,28)15-7-8-18(19(10-15)24(25)26)23-17-6-4-3-5-16(17)20-21-23/h3-8,10,13-14H,9,11-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyZSCNDYHPXJLUTI-KBPBESRZSA-N
XLogP3.00
TPSA111.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.00
H-Bond Donors ≤ 50
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

4-(benzotriazol-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9212263
4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
CID 9279241
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline
CID 9280658
4-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-thiazepane
CID 42962412
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-propylpiperazin-4-ium
CID 9182271
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-methylphenyl)methoxy]benzotriazole
CID 7714335
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine
CID 9280789
2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroanilino]-N,N-dimethylacetamide
CID 9110009
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 9111891
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-(furan-2-yl)ethyl]-2-nitroaniline
CID 9026431
3,5-dimethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)pyrazole
CID 3735442
(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine
CID 8933248

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]benzotriazole?
The IUPAC name of 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]benzotriazole (CID 9212250) is 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]benzotriazole.
What is the SMILES notation for 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]benzotriazole?
The canonical SMILES for 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]benzotriazole is C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(-n3nnc4ccccc43)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]benzotriazole?
The InChIKey is ZSCNDYHPXJLUTI-KBPBESRZSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-13-9-14(2)12-22(11-13)29(27,28)15-7-8-18(19(10-15)24(25)26)23-17-6-4-3-5-16(17)20-21-23/h3-8,10,13-14H,9,11-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]benzotriazole?
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]benzotriazole has a molecular weight of 415.48 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]benzotriazole is sourced from PubChem (CID 9212250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).