benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate

C28H27N5O4S — CID 70983409

IUPACbenzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncn2cnc(C4CCCN(C(=O)OCc5ccccc5)C4)c32)cc1
InChIInChI=1S/C28H27N5O4S/c1-20-9-11-23(12-10-20)38(35,36)33-15-13-24-26-25(29-18-32(26)19-30-27(24)33)22-8-5-14-31(16-22)28(34)37-17-21-6-3-2-4-7-21/h2-4,6-7,9-13,15,18-19,22H,5,8,14,16-17H2,1H3
InChIKeyOUXBNYSNNOUVEW-UHFFFAOYSA-N
MW529.62 g/mol
LogP4.75
Rot. Bonds5

About benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate

benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate (PubChem CID 70983409) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate
PubChem CID70983409
Molecular FormulaC28H27N5O4S
Molecular Weight529.62 g/mol
Exact Mass529.18
IUPAC Namebenzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncn2cnc(C4CCCN(C(=O)OCc5ccccc5)C4)c32)cc1
InChIInChI=1S/C28H27N5O4S/c1-20-9-11-23(12-10-20)38(35,36)33-15-13-24-26-25(29-18-32(26)19-30-27(24)33)22-8-5-14-31(16-22)28(34)37-17-21-6-3-2-4-7-21/h2-4,6-7,9-13,15,18-19,22H,5,8,14,16-17H2,1H3
InChIKeyOUXBNYSNNOUVEW-UHFFFAOYSA-N
XLogP4.75
TPSA98.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl 3-[5-bromo-10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate
CID 70982958
benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 118906723
benzyl 3-(11-methyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)piperidine-1-carboxylate
CID 123586009
benzyl (3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxylate;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 159825395
N-benzyl-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-amine
CID 67066703
benzyl N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamate
CID 86731120
benzyl 3-(6-cyano-2-pyridinyl)piperidine-1-carboxylate
CID 70918816
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 5-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate
CID 122683207
benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 72529595
tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate
CID 86706473

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate (CID 70983409) is benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3c2ncn2cnc(C4CCCN(C(=O)OCc5ccccc5)C4)c32)cc1.
What is the InChIKey of benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate?
The InChIKey is OUXBNYSNNOUVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-20-9-11-23(12-10-20)38(35,36)33-15-13-24-26-25(29-18-32(26)19-30-27(24)33)22-8-5-14-31(16-22)28(34)37-17-21-6-3-2-4-7-21/h2-4,6-7,9-13,15,18-19,22H,5,8,14,16-17H2,1H3.
What are the key properties of benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate?
benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate has a molecular weight of 529.62 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70983409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).