methyl N-[4-[(2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-11-yl)sulfonyl]phenyl]carbamate

C20H23N3O4S — CID 5264067

IUPACmethyl N-[4-[(2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-11-yl)sulfonyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)N2Cc3cccc4c3C(C2)N(C)CC4)cc1
InChIInChI=1S/C20H23N3O4S/c1-22-11-10-14-4-3-5-15-12-23(13-18(22)19(14)15)28(25,26)17-8-6-16(7-9-17)21-20(24)27-2/h3-9,18H,10-13H2,1-2H3,(H,21,24)
InChIKeyMYTRSGYKQKPWHW-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.60
Rot. Bonds3

About methyl N-[4-[(2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-11-yl)sulfonyl]phenyl]carbamate

methyl N-[4-[(2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-11-yl)sulfonyl]phenyl]carbamate (PubChem CID 5264067) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is methyl N-[4-[(2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-11-yl)sulfonyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-11-yl)sulfonyl]phenyl]carbamate
PubChem CID5264067
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Namemethyl N-[4-[(2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-11-yl)sulfonyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)N2Cc3cccc4c3C(C2)N(C)CC4)cc1
InChIInChI=1S/C20H23N3O4S/c1-22-11-10-14-4-3-5-15-12-23(13-18(22)19(14)15)28(25,26)17-8-6-16(7-9-17)21-20(24)27-2/h3-9,18H,10-13H2,1-2H3,(H,21,24)
InChIKeyMYTRSGYKQKPWHW-UHFFFAOYSA-N
XLogP2.60
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl N-[4-[(2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-11-yl)sulfonyl]phenyl]carbamate with MolForge

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Related Compounds

2-methyl-11-(4-methylphenyl)sulfonyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
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CID 5264059
methyl N-[4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]carbamate
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methyl N-[4-[(3R)-3-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonylphenyl]carbamate
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methyl N-[4-[(3R)-3-[methyl(phenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate
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2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]benzamide
CID 1087744
methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]benzoate
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methyl N-[4-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonylphenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-11-yl)sulfonyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[(2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-11-yl)sulfonyl]phenyl]carbamate (CID 5264067) is methyl N-[4-[(2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-11-yl)sulfonyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[(2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-11-yl)sulfonyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[(2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-11-yl)sulfonyl]phenyl]carbamate is COC(=O)Nc1ccc(S(=O)(=O)N2Cc3cccc4c3C(C2)N(C)CC4)cc1.
What is the InChIKey of methyl N-[4-[(2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-11-yl)sulfonyl]phenyl]carbamate?
The InChIKey is MYTRSGYKQKPWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-22-11-10-14-4-3-5-15-12-23(13-18(22)19(14)15)28(25,26)17-8-6-16(7-9-17)21-20(24)27-2/h3-9,18H,10-13H2,1-2H3,(H,21,24).
What are the key properties of methyl N-[4-[(2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-11-yl)sulfonyl]phenyl]carbamate?
methyl N-[4-[(2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-11-yl)sulfonyl]phenyl]carbamate has a molecular weight of 401.49 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-11-yl)sulfonyl]phenyl]carbamate is sourced from PubChem (CID 5264067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).