[4-[10-(benzenesulfonyl)-12-bromo-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]-1-methylcyclohexyl]carbamic acid

C22H22BrN5O5S — CID 174241040

IUPAC[4-[10-(benzenesulfonyl)-12-bromo-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]-1-methylcyclohexyl]carbamic acid
SMILESCC1(NC(=O)O)CCC(n2c(=O)[nH]c3cnc4c(c(Br)cn4S(=O)(=O)c4ccccc4)c32)CC1
InChIInChI=1S/C22H22BrN5O5S/c1-22(26-21(30)31)9-7-13(8-10-22)28-18-16(25-20(28)29)11-24-19-17(18)15(23)12-27(19)34(32,33)14-5-3-2-4-6-14/h2-6,11-13,26H,7-10H2,1H3,(H,25,29)(H,30,31)
InChIKeyKYDDCJCKYFSATQ-UHFFFAOYSA-N
MW548.42 g/mol
LogP3.82
Rot. Bonds4

About [4-[10-(benzenesulfonyl)-12-bromo-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]-1-methylcyclohexyl]carbamic acid

[4-[10-(benzenesulfonyl)-12-bromo-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]-1-methylcyclohexyl]carbamic acid (PubChem CID 174241040) has the molecular formula C22H22BrN5O5S and a molecular weight of 548.42 g/mol. Its IUPAC name is [4-[10-(benzenesulfonyl)-12-bromo-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]-1-methylcyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[10-(benzenesulfonyl)-12-bromo-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]-1-methylcyclohexyl]carbamic acid
PubChem CID174241040
Molecular FormulaC22H22BrN5O5S
Molecular Weight548.42 g/mol
Exact Mass547.05
IUPAC Name[4-[10-(benzenesulfonyl)-12-bromo-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]-1-methylcyclohexyl]carbamic acid
SMILESCC1(NC(=O)O)CCC(n2c(=O)[nH]c3cnc4c(c(Br)cn4S(=O)(=O)c4ccccc4)c32)CC1
InChIInChI=1S/C22H22BrN5O5S/c1-22(26-21(30)31)9-7-13(8-10-22)28-18-16(25-20(28)29)11-24-19-17(18)15(23)12-27(19)34(32,33)14-5-3-2-4-6-14/h2-6,11-13,26H,7-10H2,1H3,(H,25,29)(H,30,31)
InChIKeyKYDDCJCKYFSATQ-UHFFFAOYSA-N
XLogP3.82
TPSA139.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.42
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [4-[10-(benzenesulfonyl)-12-bromo-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]-1-methylcyclohexyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[10-(benzenesulfonyl)-12-bromo-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]-1-methylcyclohexyl]carbamic acid?
The IUPAC name of [4-[10-(benzenesulfonyl)-12-bromo-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]-1-methylcyclohexyl]carbamic acid (CID 174241040) is [4-[10-(benzenesulfonyl)-12-bromo-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]-1-methylcyclohexyl]carbamic acid.
What is the SMILES notation for [4-[10-(benzenesulfonyl)-12-bromo-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]-1-methylcyclohexyl]carbamic acid?
The canonical SMILES for [4-[10-(benzenesulfonyl)-12-bromo-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]-1-methylcyclohexyl]carbamic acid is CC1(NC(=O)O)CCC(n2c(=O)[nH]c3cnc4c(c(Br)cn4S(=O)(=O)c4ccccc4)c32)CC1.
What is the InChIKey of [4-[10-(benzenesulfonyl)-12-bromo-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]-1-methylcyclohexyl]carbamic acid?
The InChIKey is KYDDCJCKYFSATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O5S/c1-22(26-21(30)31)9-7-13(8-10-22)28-18-16(25-20(28)29)11-24-19-17(18)15(23)12-27(19)34(32,33)14-5-3-2-4-6-14/h2-6,11-13,26H,7-10H2,1H3,(H,25,29)(H,30,31).
What are the key properties of [4-[10-(benzenesulfonyl)-12-bromo-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]-1-methylcyclohexyl]carbamic acid?
[4-[10-(benzenesulfonyl)-12-bromo-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]-1-methylcyclohexyl]carbamic acid has a molecular weight of 548.42 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10-(benzenesulfonyl)-12-bromo-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]-1-methylcyclohexyl]carbamic acid is sourced from PubChem (CID 174241040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).