[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate

C19H28N4O5S — CID 90759868

IUPAC[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate
SMILESCc1ccc(S(=O)(=O)N2CCC3(C=C(OC(=O)NCCN(C)C)NO3)CC2)cc1
InChIInChI=1S/C19H28N4O5S/c1-15-4-6-16(7-5-15)29(25,26)23-11-8-19(9-12-23)14-17(21-28-19)27-18(24)20-10-13-22(2)3/h4-7,14,21H,8-13H2,1-3H3,(H,20,24)
InChIKeyQSFXVHNVGMJDRS-UHFFFAOYSA-N
MW424.52 g/mol
LogP1.18
Rot. Bonds6

About [8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate

[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 90759868) has the molecular formula C19H28N4O5S and a molecular weight of 424.52 g/mol. Its IUPAC name is [8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate.

Molecular Properties

Compound Name[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate
PubChem CID90759868
Molecular FormulaC19H28N4O5S
Molecular Weight424.52 g/mol
Exact Mass424.18
IUPAC Name[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate
SMILESCc1ccc(S(=O)(=O)N2CCC3(C=C(OC(=O)NCCN(C)C)NO3)CC2)cc1
InChIInChI=1S/C19H28N4O5S/c1-15-4-6-16(7-5-15)29(25,26)23-11-8-19(9-12-23)14-17(21-28-19)27-18(24)20-10-13-22(2)3/h4-7,14,21H,8-13H2,1-3H3,(H,20,24)
InChIKeyQSFXVHNVGMJDRS-UHFFFAOYSA-N
XLogP1.18
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Tert-butyl 4-(2-(4-methylphenylsulfonamido)ethyl)piperazine-1-carboxylate
CID 2822274
Tert-butyl 4-[[(4-methylphenyl)sulfonylcarbamoylamino]methyl]piperidine-1-carboxylate
CID 2810649
Tert-butyl 4-[(4-methylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 52783443
[8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate
CID 90862718
[8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-(2-acetamidoethyl)carbamate
CID 90980871
[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-(cyclopropylmethyl)carbamate
CID 91022279
tert-butyl N-({1-[4-(trifluoromethyl)benzenesulfonyl]piperidin-2-yl}methyl)carbamate
CID 56185833
Tert-butyl 3-[(4-methylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 21942091
Tert-butyl {1-[(4-methylphenyl)sulfonyl]piperidin-4-yl}carbamate
CID 37967184
[4-Chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-ium-1-yl] 4-methylbenzenesulfonate
CID 57247596
tert-butyl (3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylate
CID 59325159
tert-butyl N-[3-[4-[3-[(4-methylphenyl)sulfonylamino]propyl]piperazin-1-yl]propyl]carbamate
CID 60163025

Frequently Asked Questions

What is the IUPAC name of [8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate?
The IUPAC name of [8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate (CID 90759868) is [8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate.
What is the SMILES notation for [8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate?
The canonical SMILES for [8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate is Cc1ccc(S(=O)(=O)N2CCC3(C=C(OC(=O)NCCN(C)C)NO3)CC2)cc1.
What is the InChIKey of [8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate?
The InChIKey is QSFXVHNVGMJDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O5S/c1-15-4-6-16(7-5-15)29(25,26)23-11-8-19(9-12-23)14-17(21-28-19)27-18(24)20-10-13-22(2)3/h4-7,14,21H,8-13H2,1-3H3,(H,20,24).
What are the key properties of [8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate?
[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 424.52 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 90759868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).