(1-methylpiperidin-4-yl) N-(4-methylphenyl)sulfonylbenzenecarboximidate;hydrochloride

C20H25ClN2O3S — CID 75105051

IUPAC(1-methylpiperidin-4-yl) N-(4-methylphenyl)sulfonylbenzenecarboximidate;hydrochloride
SMILESCc1ccc(S(=O)(=O)N=C(OC2CCN(C)CC2)c2ccccc2)cc1.Cl
InChIInChI=1S/C20H24N2O3S.ClH/c1-16-8-10-19(11-9-16)26(23,24)21-20(17-6-4-3-5-7-17)25-18-12-14-22(2)15-13-18;/h3-11,18H,12-15H2,1-2H3;1H
InChIKeyDNSHCHXVUZONTM-UHFFFAOYSA-N
MW408.95 g/mol
LogP3.66
Rot. Bonds4

About (1-methylpiperidin-4-yl) N-(4-methylphenyl)sulfonylbenzenecarboximidate;hydrochloride

(1-methylpiperidin-4-yl) N-(4-methylphenyl)sulfonylbenzenecarboximidate;hydrochloride (PubChem CID 75105051) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) N-(4-methylphenyl)sulfonylbenzenecarboximidate;hydrochloride.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) N-(4-methylphenyl)sulfonylbenzenecarboximidate;hydrochloride
PubChem CID75105051
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name(1-methylpiperidin-4-yl) N-(4-methylphenyl)sulfonylbenzenecarboximidate;hydrochloride
SMILESCc1ccc(S(=O)(=O)N=C(OC2CCN(C)CC2)c2ccccc2)cc1.Cl
InChIInChI=1S/C20H24N2O3S.ClH/c1-16-8-10-19(11-9-16)26(23,24)21-20(17-6-4-3-5-7-17)25-18-12-14-22(2)15-13-18;/h3-11,18H,12-15H2,1-2H3;1H
InChIKeyDNSHCHXVUZONTM-UHFFFAOYSA-N
XLogP3.66
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-N-(benzenesulfonyl)-C-(4-methylphenyl)carbonimidoyl] 4-methylbenzoate
CID 6125087
1-methyl-4-(4-methylphenyl)sulfonylpiperidine
CID 71189168
ethyl N-(benzenesulfonyl)benzenecarboximidate
CID 21203329
N'-(4-methylphenyl)sulfonyl-N-[4-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]iminocyclohexa-2,5-dien-1-ylidene]benzenecarboximidamide
CID 75408906
methyl (E)-N-(4-methylphenyl)sulfonylbenzenecarboximidothioate
CID 5408818
N-(2-chloro-1-phenylethylidene)-4-methylbenzenesulfonamide
CID 178184329
4-methyl-N'-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 2303263
(1-methylpiperidin-4-yl) 3-methylbenzoate chloride
CID 53347537
[1-[(4-methylphenyl)methyl]piperidin-4-yl] benzoate;hydrochloride
CID 18919781
(NE)-4-methyl-N-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide
CID 134997728
[1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;hydrochloride
CID 3047394
(2-ethyl-5-methylphenyl) (E)-N-(benzenesulfonyl)benzenecarboximidate
CID 44721598

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) N-(4-methylphenyl)sulfonylbenzenecarboximidate;hydrochloride?
The IUPAC name of (1-methylpiperidin-4-yl) N-(4-methylphenyl)sulfonylbenzenecarboximidate;hydrochloride (CID 75105051) is (1-methylpiperidin-4-yl) N-(4-methylphenyl)sulfonylbenzenecarboximidate;hydrochloride.
What is the SMILES notation for (1-methylpiperidin-4-yl) N-(4-methylphenyl)sulfonylbenzenecarboximidate;hydrochloride?
The canonical SMILES for (1-methylpiperidin-4-yl) N-(4-methylphenyl)sulfonylbenzenecarboximidate;hydrochloride is Cc1ccc(S(=O)(=O)N=C(OC2CCN(C)CC2)c2ccccc2)cc1.Cl.
What is the InChIKey of (1-methylpiperidin-4-yl) N-(4-methylphenyl)sulfonylbenzenecarboximidate;hydrochloride?
The InChIKey is DNSHCHXVUZONTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S.ClH/c1-16-8-10-19(11-9-16)26(23,24)21-20(17-6-4-3-5-7-17)25-18-12-14-22(2)15-13-18;/h3-11,18H,12-15H2,1-2H3;1H.
What are the key properties of (1-methylpiperidin-4-yl) N-(4-methylphenyl)sulfonylbenzenecarboximidate;hydrochloride?
(1-methylpiperidin-4-yl) N-(4-methylphenyl)sulfonylbenzenecarboximidate;hydrochloride has a molecular weight of 408.95 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) N-(4-methylphenyl)sulfonylbenzenecarboximidate;hydrochloride is sourced from PubChem (CID 75105051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).