tert-butyl 4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate

C25H28FN5O4S — CID 67345645

IUPACtert-butyl 4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate
SMILESCc1nc2c(S(=O)(=O)c3ccccc3)nc3[nH]ccc3c2n1C1CCN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C25H28FN5O4S/c1-15-28-20-21(31(15)19-11-13-30(14-18(19)26)24(32)35-25(2,3)4)17-10-12-27-22(17)29-23(20)36(33,34)16-8-6-5-7-9-16/h5-10,12,18-19H,11,13-14H2,1-4H3,(H,27,29)
InChIKeyLMTJQGSBWSFFMZ-UHFFFAOYSA-N
MW513.60 g/mol
LogP4.57
Rot. Bonds3

About tert-butyl 4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate

tert-butyl 4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate (PubChem CID 67345645) has the molecular formula C25H28FN5O4S and a molecular weight of 513.60 g/mol. Its IUPAC name is tert-butyl 4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate
PubChem CID67345645
Molecular FormulaC25H28FN5O4S
Molecular Weight513.60 g/mol
Exact Mass513.18
IUPAC Nametert-butyl 4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate
SMILESCc1nc2c(S(=O)(=O)c3ccccc3)nc3[nH]ccc3c2n1C1CCN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C25H28FN5O4S/c1-15-28-20-21(31(15)19-11-13-30(14-18(19)26)24(32)35-25(2,3)4)17-10-12-27-22(17)29-23(20)36(33,34)16-8-6-5-7-9-16/h5-10,12,18-19H,11,13-14H2,1-4H3,(H,27,29)
InChIKeyLMTJQGSBWSFFMZ-UHFFFAOYSA-N
XLogP4.57
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate with MolForge

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Related Compounds

6-(benzenesulfonyl)-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 53252571
6-(4-fluorophenyl)sulfonyl-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 53253242
3-[1-(Benzenesulfonyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395300
tert-butyl N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamate
CID 60166360
6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 127038306
tert-Butyl 4-(4-{[2-fluoro-4-(methylsulfonyl)phenyl]amino}-5H-pyrrolo[3,2-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 56592412
Tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 56592414
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)-1-methyl-1H-imidazole-4-sulfonamide
CID 57345213
tert-butyl 2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 68170003
1-[(2R)-2-methyl-4-[4-(6-methylsulfonyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
CID 71679311
US10172843, Example 77
CID 121379945
N-[(4-fluorophenyl)methyl]-4-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 90001219

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate (CID 67345645) is tert-butyl 4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate is Cc1nc2c(S(=O)(=O)c3ccccc3)nc3[nH]ccc3c2n1C1CCN(C(=O)OC(C)(C)C)CC1F.
What is the InChIKey of tert-butyl 4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is LMTJQGSBWSFFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4S/c1-15-28-20-21(31(15)19-11-13-30(14-18(19)26)24(32)35-25(2,3)4)17-10-12-27-22(17)29-23(20)36(33,34)16-8-6-5-7-9-16/h5-10,12,18-19H,11,13-14H2,1-4H3,(H,27,29).
What are the key properties of tert-butyl 4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate?
tert-butyl 4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 513.60 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 67345645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).