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

C28H26BrN5O4S — CID 70982958

IUPACbenzyl 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
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncn2c(Br)nc(C4CCCN(C(=O)OCc5ccccc5)C4)c32)cc1
InChIInChI=1S/C28H26BrN5O4S/c1-19-9-11-22(12-10-19)39(36,37)34-15-13-23-25-24(31-27(29)33(25)18-30-26(23)34)21-8-5-14-32(16-21)28(35)38-17-20-6-3-2-4-7-20/h2-4,6-7,9-13,15,18,21H,5,8,14,16-17H2,1H3
InChIKeyNGCWPMOBAGAAPW-UHFFFAOYSA-N
MW608.52 g/mol
LogP5.51
Rot. Bonds5

About 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

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 (PubChem CID 70982958) has the molecular formula C28H26BrN5O4S and a molecular weight of 608.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID70982958
Molecular FormulaC28H26BrN5O4S
Molecular Weight608.52 g/mol
Exact Mass607.09
IUPAC Namebenzyl 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
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncn2c(Br)nc(C4CCCN(C(=O)OCc5ccccc5)C4)c32)cc1
InChIInChI=1S/C28H26BrN5O4S/c1-19-9-11-22(12-10-19)39(36,37)34-15-13-23-25-24(31-27(29)33(25)18-30-26(23)34)21-8-5-14-32(16-21)28(35)38-17-20-6-3-2-4-7-20/h2-4,6-7,9-13,15,18,21H,5,8,14,16-17H2,1H3
InChIKeyNGCWPMOBAGAAPW-UHFFFAOYSA-N
XLogP5.51
TPSA98.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.52
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 118906723
benzyl 3-(6-cyano-2-pyridinyl)piperidine-1-carboxylate
CID 70918816
N-benzyl-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-amine
CID 67066703
benzyl 5-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate
CID 122683207
benzyl (3R,4S)-3-[4-ethoxy-3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-oxobutanoyl]-4-ethylpyrrolidine-1-carboxylate
CID 135302263
benzyl (3R,4R)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate
CID 175675322
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
CID 89393072
CID 89393072
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)n2ccc3c2ncn2c(Br)nc(C4CCCN(C(=O)OCc5ccccc5)C4)c32)cc1.
What is the InChIKey of 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?
The InChIKey is NGCWPMOBAGAAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN5O4S/c1-19-9-11-22(12-10-19)39(36,37)34-15-13-23-25-24(31-27(29)33(25)18-30-26(23)34)21-8-5-14-32(16-21)28(35)38-17-20-6-3-2-4-7-20/h2-4,6-7,9-13,15,18,21H,5,8,14,16-17H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 608.52 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70982958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).