2,2-difluoroethyl N-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]carbamate

C24H25F2N5O4S — CID 87365227

IUPAC2,2-difluoroethyl N-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]carbamate
SMILESCc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCC(NC(=O)OCC(F)F)CC1
InChIInChI=1S/C24H25F2N5O4S/c1-15-28-20-13-27-23-19(11-12-30(23)36(33,34)18-5-3-2-4-6-18)22(20)31(15)17-9-7-16(8-10-17)29-24(32)35-14-21(25)26/h2-6,11-13,16-17,21H,7-10,14H2,1H3,(H,29,32)
InChIKeyNCRRNCPTOZURSD-UHFFFAOYSA-N
MW517.56 g/mol
LogP4.41
Rot. Bonds6

About 2,2-difluoroethyl N-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]carbamate

2,2-difluoroethyl N-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]carbamate (PubChem CID 87365227) has the molecular formula C24H25F2N5O4S and a molecular weight of 517.56 g/mol. Its IUPAC name is 2,2-difluoroethyl N-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Name2,2-difluoroethyl N-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]carbamate
PubChem CID87365227
Molecular FormulaC24H25F2N5O4S
Molecular Weight517.56 g/mol
Exact Mass517.16
IUPAC Name2,2-difluoroethyl N-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]carbamate
SMILESCc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCC(NC(=O)OCC(F)F)CC1
InChIInChI=1S/C24H25F2N5O4S/c1-15-28-20-13-27-23-19(11-12-30(23)36(33,34)18-5-3-2-4-6-18)22(20)31(15)17-9-7-16(8-10-17)29-24(32)35-14-21(25)26/h2-6,11-13,16-17,21H,7-10,14H2,1H3,(H,29,32)
InChIKeyNCRRNCPTOZURSD-UHFFFAOYSA-N
XLogP4.41
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,2-difluoroethyl N-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]carbamate 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 2,2-difluoroethyl N-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]carbamate?
The IUPAC name of 2,2-difluoroethyl N-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]carbamate (CID 87365227) is 2,2-difluoroethyl N-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]carbamate.
What is the SMILES notation for 2,2-difluoroethyl N-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]carbamate?
The canonical SMILES for 2,2-difluoroethyl N-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]carbamate is Cc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCC(NC(=O)OCC(F)F)CC1.
What is the InChIKey of 2,2-difluoroethyl N-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]carbamate?
The InChIKey is NCRRNCPTOZURSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O4S/c1-15-28-20-13-27-23-19(11-12-30(23)36(33,34)18-5-3-2-4-6-18)22(20)31(15)17-9-7-16(8-10-17)29-24(32)35-14-21(25)26/h2-6,11-13,16-17,21H,7-10,14H2,1H3,(H,29,32).
What are the key properties of 2,2-difluoroethyl N-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]carbamate?
2,2-difluoroethyl N-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]carbamate has a molecular weight of 517.56 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl N-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]carbamate is sourced from PubChem (CID 87365227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).