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

C23H25Cl2N3O4S — CID 91577326

IUPACN-[2-(3,4-dichlorophenyl)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)NCCc4ccc(Cl)c(Cl)c4)NO3)CC2)cc1
InChIInChI=1S/C23H25Cl2N3O4S/c1-16-2-5-18(6-3-16)33(30,31)28-12-9-23(10-13-28)15-21(27-32-23)22(29)26-11-8-17-4-7-19(24)20(25)14-17/h2-7,14-15,27H,8-13H2,1H3,(H,26,29)
InChIKeyRBGLQHZELNXMNK-UHFFFAOYSA-N
MW510.44 g/mol
LogP3.60
Rot. Bonds6

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

N-[2-(3,4-dichlorophenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91577326) has the molecular formula C23H25Cl2N3O4S and a molecular weight of 510.44 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID91577326
Molecular FormulaC23H25Cl2N3O4S
Molecular Weight510.44 g/mol
Exact Mass509.09
IUPAC NameN-[2-(3,4-dichlorophenyl)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)NCCc4ccc(Cl)c(Cl)c4)NO3)CC2)cc1
InChIInChI=1S/C23H25Cl2N3O4S/c1-16-2-5-18(6-3-16)33(30,31)28-12-9-23(10-13-28)15-21(27-32-23)22(29)26-11-8-17-4-7-19(24)20(25)14-17/h2-7,14-15,27H,8-13H2,1H3,(H,26,29)
InChIKeyRBGLQHZELNXMNK-UHFFFAOYSA-N
XLogP3.60
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide
CID 127029044
N-[(3-chlorophenyl)methyl]-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90952018
8-(2,5-dichlorophenyl)sulfonyl-N-(1,3-diphenylpropan-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90828477
N-[(3,5-dichlorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91018741
N-benzyl-8-(3-chlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91235172
N-[1-(3,4-dichlorobenzyl)-2-oxo-1,2-dihydro-3-pyridinyl]-4-methylbenzenesulfonamide
CID 1483038
(E)-3-(3,4-dichlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 9165861
(E)-3-(3,4-dichlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide
CID 108759167
(E)-N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 108759376

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91577326) is N-[2-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)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)NCCc4ccc(Cl)c(Cl)c4)NO3)CC2)cc1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is RBGLQHZELNXMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O4S/c1-16-2-5-18(6-3-16)33(30,31)28-12-9-23(10-13-28)15-21(27-32-23)22(29)26-11-8-17-4-7-19(24)20(25)14-17/h2-7,14-15,27H,8-13H2,1H3,(H,26,29).
What are the key properties of N-[2-(3,4-dichlorophenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-[2-(3,4-dichlorophenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 510.44 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91577326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).