3,4-dichloro-N-[3-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-10-carbonyl)phenyl]benzenesulfonamide

C23H19Cl2N3O4S — CID 167853518

IUPAC3,4-dichloro-N-[3-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-10-carbonyl)phenyl]benzenesulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)N1CCN2CCOc3cccc1c32
InChIInChI=1S/C23H19Cl2N3O4S/c24-18-8-7-17(14-19(18)25)33(30,31)26-16-4-1-3-15(13-16)23(29)28-10-9-27-11-12-32-21-6-2-5-20(28)22(21)27/h1-8,13-14,26H,9-12H2
InChIKeyYYBGSIWUVLIWHO-UHFFFAOYSA-N
MW504.40 g/mol
LogP4.65
Rot. Bonds4

About 3,4-dichloro-N-[3-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-10-carbonyl)phenyl]benzenesulfonamide

3,4-dichloro-N-[3-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-10-carbonyl)phenyl]benzenesulfonamide (PubChem CID 167853518) has the molecular formula C23H19Cl2N3O4S and a molecular weight of 504.40 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-10-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[3-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-10-carbonyl)phenyl]benzenesulfonamide
PubChem CID167853518
Molecular FormulaC23H19Cl2N3O4S
Molecular Weight504.40 g/mol
Exact Mass503.05
IUPAC Name3,4-dichloro-N-[3-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-10-carbonyl)phenyl]benzenesulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)N1CCN2CCOc3cccc1c32
InChIInChI=1S/C23H19Cl2N3O4S/c24-18-8-7-17(14-19(18)25)33(30,31)26-16-4-1-3-15(13-16)23(29)28-10-9-27-11-12-32-21-6-2-5-20(28)22(21)27/h1-8,13-14,26H,9-12H2
InChIKeyYYBGSIWUVLIWHO-UHFFFAOYSA-N
XLogP4.65
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.40
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid
CID 2234493
N-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55349862
N-(3-acetylphenyl)-3,4-dichlorobenzenesulfonamide
CID 3702970
3,4-dichloro-N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide
CID 3949751
1-(3-chlorobenzoyl)-N-(3-chlorophenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17248218
N-(3-chlorophenyl)-3-(2,3-dihydroindole-1-carbonyl)benzenesulfonamide
CID 2632900
3-[(3,4-dichlorophenyl)sulfonylamino]-N-propan-2-ylbenzamide
CID 27648381
3-[(3,4-dichlorophenyl)sulfonylamino]-N-methoxybenzamide
CID 33102554
N-[3-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]acetamide
CID 110650548
3-[(3,4-dichlorophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 42992216
N-(2-benzamidoethyl)-3-[(3,4-dichlorophenyl)sulfonylamino]benzamide
CID 24659997
1-(4-chlorobenzoyl)-N-(3,4-dichlorophenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17248027

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[3-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-10-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[3-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-10-carbonyl)phenyl]benzenesulfonamide (CID 167853518) is 3,4-dichloro-N-[3-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-10-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[3-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-10-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[3-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-10-carbonyl)phenyl]benzenesulfonamide is O=C(c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)N1CCN2CCOc3cccc1c32.
What is the InChIKey of 3,4-dichloro-N-[3-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-10-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is YYBGSIWUVLIWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O4S/c24-18-8-7-17(14-19(18)25)33(30,31)26-16-4-1-3-15(13-16)23(29)28-10-9-27-11-12-32-21-6-2-5-20(28)22(21)27/h1-8,13-14,26H,9-12H2.
What are the key properties of 3,4-dichloro-N-[3-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-10-carbonyl)phenyl]benzenesulfonamide?
3,4-dichloro-N-[3-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-10-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 504.40 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[3-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-10-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 167853518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).