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

C19H28N4O4S — CID 91529540

IUPACN-[2-(dimethylamino)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC3(C=C(C(=O)NCCN(C)C)NO3)CC2)cc1
InChIInChI=1S/C19H28N4O4S/c1-15-4-6-16(7-5-15)28(25,26)23-11-8-19(9-12-23)14-17(21-27-19)18(24)20-10-13-22(2)3/h4-7,14,21H,8-13H2,1-3H3,(H,20,24)
InChIKeyPCKSPOFCCDJGMA-UHFFFAOYSA-N
MW408.52 g/mol
LogP0.61
Rot. Bonds6

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

N-[2-(dimethylamino)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91529540) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID91529540
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC NameN-[2-(dimethylamino)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC3(C=C(C(=O)NCCN(C)C)NO3)CC2)cc1
InChIInChI=1S/C19H28N4O4S/c1-15-4-6-16(7-5-15)28(25,26)23-11-8-19(9-12-23)14-17(21-27-19)18(24)20-10-13-22(2)3/h4-7,14,21H,8-13H2,1-3H3,(H,20,24)
InChIKeyPCKSPOFCCDJGMA-UHFFFAOYSA-N
XLogP0.61
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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N-(1-Carbamimidoyl-piperidin-4-ylmethyl)-2-[6-methyl-2-oxo-3-(toluene-4-sulfonylamino)-2H-pyridin-1-yl]-acetamide
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4-methyl-N-{6-methyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2-oxo-1,2-dihydropyridin-3-yl}benzenesulfonamide
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CID 90852734
[4-(3-Phenylpropyl)piperazin-1-yl]-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
CID 91091335

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91529540) is N-[2-(dimethylamino)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCC3(C=C(C(=O)NCCN(C)C)NO3)CC2)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is PCKSPOFCCDJGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-15-4-6-16(7-5-15)28(25,26)23-11-8-19(9-12-23)14-17(21-27-19)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 N-[2-(dimethylamino)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-[2-(dimethylamino)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 408.52 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91529540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).