N-(3,4-difluorophenyl)-3-[(4-methoxyphenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

C31H28F2N4O5S — CID 6616619

IUPACN-(3,4-difluorophenyl)-3-[(4-methoxyphenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1
InChIInChI=1S/C31H28F2N4O5S/c1-42-23-7-9-24(10-8-23)43(40,41)35-27-14-20(31(39)34-22-6-11-25(32)26(33)15-22)5-12-29(27)36-16-19-13-21(18-36)28-3-2-4-30(38)37(28)17-19/h2-12,14-15,19,21,35H,13,16-18H2,1H3,(H,34,39)
InChIKeyWWVBZJUBCYEMJK-UHFFFAOYSA-N
MW606.65 g/mol
LogP4.81
Rot. Bonds7

About N-(3,4-difluorophenyl)-3-[(4-methoxyphenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

N-(3,4-difluorophenyl)-3-[(4-methoxyphenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (PubChem CID 6616619) has the molecular formula C31H28F2N4O5S and a molecular weight of 606.65 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-3-[(4-methoxyphenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-3-[(4-methoxyphenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
PubChem CID6616619
Molecular FormulaC31H28F2N4O5S
Molecular Weight606.65 g/mol
Exact Mass606.17
IUPAC NameN-(3,4-difluorophenyl)-3-[(4-methoxyphenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1
InChIInChI=1S/C31H28F2N4O5S/c1-42-23-7-9-24(10-8-23)43(40,41)35-27-14-20(31(39)34-22-6-11-25(32)26(33)15-22)5-12-29(27)36-16-19-13-21(18-36)28-3-2-4-30(38)37(28)17-19/h2-12,14-15,19,21,35H,13,16-18H2,1H3,(H,34,39)
InChIKeyWWVBZJUBCYEMJK-UHFFFAOYSA-N
XLogP4.81
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.65
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-3-[(4-methoxyphenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?
The IUPAC name of N-(3,4-difluorophenyl)-3-[(4-methoxyphenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (CID 6616619) is N-(3,4-difluorophenyl)-3-[(4-methoxyphenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-3-[(4-methoxyphenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?
The canonical SMILES for N-(3,4-difluorophenyl)-3-[(4-methoxyphenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is COc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1.
What is the InChIKey of N-(3,4-difluorophenyl)-3-[(4-methoxyphenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?
The InChIKey is WWVBZJUBCYEMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N4O5S/c1-42-23-7-9-24(10-8-23)43(40,41)35-27-14-20(31(39)34-22-6-11-25(32)26(33)15-22)5-12-29(27)36-16-19-13-21(18-36)28-3-2-4-30(38)37(28)17-19/h2-12,14-15,19,21,35H,13,16-18H2,1H3,(H,34,39).
What are the key properties of N-(3,4-difluorophenyl)-3-[(4-methoxyphenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?
N-(3,4-difluorophenyl)-3-[(4-methoxyphenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide has a molecular weight of 606.65 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-3-[(4-methoxyphenyl)sulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is sourced from PubChem (CID 6616619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).