1-cyclopropylsulfonyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-4-amine

C15H17F3N4O6S — CID 133348549

IUPAC1-cyclopropylsulfonyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NC1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C15H17F3N4O6S/c16-15(17,18)9-7-12(21(23)24)14(13(8-9)22(25)26)19-10-3-5-20(6-4-10)29(27,28)11-1-2-11/h7-8,10-11,19H,1-6H2
InChIKeySRSYQPPGDXNBDB-UHFFFAOYSA-N
MW438.38 g/mol
LogP2.89
Rot. Bonds6

About 1-cyclopropylsulfonyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-4-amine

1-cyclopropylsulfonyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-4-amine (PubChem CID 133348549) has the molecular formula C15H17F3N4O6S and a molecular weight of 438.38 g/mol. Its IUPAC name is 1-cyclopropylsulfonyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-4-amine.

Molecular Properties

Compound Name1-cyclopropylsulfonyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-4-amine
PubChem CID133348549
Molecular FormulaC15H17F3N4O6S
Molecular Weight438.38 g/mol
Exact Mass438.08
IUPAC Name1-cyclopropylsulfonyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NC1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C15H17F3N4O6S/c16-15(17,18)9-7-12(21(23)24)14(13(8-9)22(25)26)19-10-3-5-20(6-4-10)29(27,28)11-1-2-11/h7-8,10-11,19H,1-6H2
InChIKeySRSYQPPGDXNBDB-UHFFFAOYSA-N
XLogP2.89
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
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

1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 133348555
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 133305309
3-chloro-N-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 133311648
N-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 133311693
1-cyclopropylsulfonyl-N-(2-methyl-4-nitrophenyl)piperidin-4-amine
CID 133348599
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperidin-1-amine
CID 71370897
N-(1-cyclopropylsulfonylpiperidin-4-yl)-5-nitroquinolin-8-amine
CID 133348605
(3S)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]azepan-2-one
CID 7179904
3-chloro-N-cyclopropyl-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21413083
1-[4-(2,4-difluoro-6-nitroanilino)piperidin-1-yl]ethanone
CID 81304503
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-ethoxypiperidine
CID 133271270
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylsulfonyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-4-amine?
The IUPAC name of 1-cyclopropylsulfonyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-4-amine (CID 133348549) is 1-cyclopropylsulfonyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-4-amine.
What is the SMILES notation for 1-cyclopropylsulfonyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-4-amine?
The canonical SMILES for 1-cyclopropylsulfonyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-4-amine is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NC1CCN(S(=O)(=O)C2CC2)CC1.
What is the InChIKey of 1-cyclopropylsulfonyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-4-amine?
The InChIKey is SRSYQPPGDXNBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O6S/c16-15(17,18)9-7-12(21(23)24)14(13(8-9)22(25)26)19-10-3-5-20(6-4-10)29(27,28)11-1-2-11/h7-8,10-11,19H,1-6H2.
What are the key properties of 1-cyclopropylsulfonyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-4-amine?
1-cyclopropylsulfonyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-4-amine has a molecular weight of 438.38 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylsulfonyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-4-amine is sourced from PubChem (CID 133348549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).