[(2R)-2-methylpiperidin-1-yl]-[2-(4-nitropiperidin-1-yl)sulfonylphenyl]methanone

C18H25N3O5S — CID 1271835

IUPAC[(2R)-2-methylpiperidin-1-yl]-[2-(4-nitropiperidin-1-yl)sulfonylphenyl]methanone
SMILESC[C@@H]1CCCCN1C(=O)c1ccccc1S(=O)(=O)N1CCC([N+](=O)[O-])CC1
InChIInChI=1S/C18H25N3O5S/c1-14-6-4-5-11-20(14)18(22)16-7-2-3-8-17(16)27(25,26)19-12-9-15(10-13-19)21(23)24/h2-3,7-8,14-15H,4-6,9-13H2,1H3/t14-/m1/s1
InChIKeyHZUOQHOCXDLFSU-CQSZACIVSA-N
MW395.48 g/mol
LogP2.13
Rot. Bonds4

About [(2R)-2-methylpiperidin-1-yl]-[2-(4-nitropiperidin-1-yl)sulfonylphenyl]methanone

[(2R)-2-methylpiperidin-1-yl]-[2-(4-nitropiperidin-1-yl)sulfonylphenyl]methanone (PubChem CID 1271835) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is [(2R)-2-methylpiperidin-1-yl]-[2-(4-nitropiperidin-1-yl)sulfonylphenyl]methanone.

Molecular Properties

Compound Name[(2R)-2-methylpiperidin-1-yl]-[2-(4-nitropiperidin-1-yl)sulfonylphenyl]methanone
PubChem CID1271835
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name[(2R)-2-methylpiperidin-1-yl]-[2-(4-nitropiperidin-1-yl)sulfonylphenyl]methanone
SMILESC[C@@H]1CCCCN1C(=O)c1ccccc1S(=O)(=O)N1CCC([N+](=O)[O-])CC1
InChIInChI=1S/C18H25N3O5S/c1-14-6-4-5-11-20(14)18(22)16-7-2-3-8-17(16)27(25,26)19-12-9-15(10-13-19)21(23)24/h2-3,7-8,14-15H,4-6,9-13H2,1H3/t14-/m1/s1
InChIKeyHZUOQHOCXDLFSU-CQSZACIVSA-N
XLogP2.13
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 112576207
(2-hydroxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 43186537
[(2R)-2-methylpiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 8502455
[(2R)-2-methylpiperidin-1-yl]-naphthalen-1-ylmethanone
CID 13185578
[(2S)-2-methylpiperidin-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502448
4-chloro-3-(2-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 65376127
[3-(methylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 115548215
N-[2-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide
CID 7484559
(4-chloro-3-morpholin-4-ylsulfonylphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 7719605
[1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 51331040
[1-(benzenesulfonyl)piperidin-4-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 1190400
(2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 107187018

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methylpiperidin-1-yl]-[2-(4-nitropiperidin-1-yl)sulfonylphenyl]methanone?
The IUPAC name of [(2R)-2-methylpiperidin-1-yl]-[2-(4-nitropiperidin-1-yl)sulfonylphenyl]methanone (CID 1271835) is [(2R)-2-methylpiperidin-1-yl]-[2-(4-nitropiperidin-1-yl)sulfonylphenyl]methanone.
What is the SMILES notation for [(2R)-2-methylpiperidin-1-yl]-[2-(4-nitropiperidin-1-yl)sulfonylphenyl]methanone?
The canonical SMILES for [(2R)-2-methylpiperidin-1-yl]-[2-(4-nitropiperidin-1-yl)sulfonylphenyl]methanone is C[C@@H]1CCCCN1C(=O)c1ccccc1S(=O)(=O)N1CCC([N+](=O)[O-])CC1.
What is the InChIKey of [(2R)-2-methylpiperidin-1-yl]-[2-(4-nitropiperidin-1-yl)sulfonylphenyl]methanone?
The InChIKey is HZUOQHOCXDLFSU-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-14-6-4-5-11-20(14)18(22)16-7-2-3-8-17(16)27(25,26)19-12-9-15(10-13-19)21(23)24/h2-3,7-8,14-15H,4-6,9-13H2,1H3/t14-/m1/s1.
What are the key properties of [(2R)-2-methylpiperidin-1-yl]-[2-(4-nitropiperidin-1-yl)sulfonylphenyl]methanone?
[(2R)-2-methylpiperidin-1-yl]-[2-(4-nitropiperidin-1-yl)sulfonylphenyl]methanone has a molecular weight of 395.48 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methylpiperidin-1-yl]-[2-(4-nitropiperidin-1-yl)sulfonylphenyl]methanone is sourced from PubChem (CID 1271835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).