4-methyl-11-(4-propan-2-yloxyphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene

C19H22N4O3S — CID 90628496

IUPAC4-methyl-11-(4-propan-2-yloxyphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
SMILESCc1cc2ncc3c(n2n1)CCN(S(=O)(=O)c1ccc(OC(C)C)cc1)C3
InChIInChI=1S/C19H22N4O3S/c1-13(2)26-16-4-6-17(7-5-16)27(24,25)22-9-8-18-15(12-22)11-20-19-10-14(3)21-23(18)19/h4-7,10-11,13H,8-9,12H2,1-3H3
InChIKeyASECQRYVVQSOOM-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.57
Rot. Bonds4

About 4-methyl-11-(4-propan-2-yloxyphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene

4-methyl-11-(4-propan-2-yloxyphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (PubChem CID 90628496) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 4-methyl-11-(4-propan-2-yloxyphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene.

Molecular Properties

Compound Name4-methyl-11-(4-propan-2-yloxyphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
PubChem CID90628496
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name4-methyl-11-(4-propan-2-yloxyphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
SMILESCc1cc2ncc3c(n2n1)CCN(S(=O)(=O)c1ccc(OC(C)C)cc1)C3
InChIInChI=1S/C19H22N4O3S/c1-13(2)26-16-4-6-17(7-5-16)27(24,25)22-9-8-18-15(12-22)11-20-19-10-14(3)21-23(18)19/h4-7,10-11,13H,8-9,12H2,1-3H3
InChIKeyASECQRYVVQSOOM-UHFFFAOYSA-N
XLogP2.57
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-methyl-11-(4-propan-2-yloxyphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene with MolForge

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Related Compounds

11-[4-(2-chlorophenoxy)phenyl]sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 90628477
11-(3,4-dimethoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 90628458
11-(3-methoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 90628428
11-(2-fluorophenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 73168976
11-(1H-imidazol-5-ylsulfonyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 90628469
11-[(4-chlorophenyl)methylsulfonyl]-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 90628474
6-(4-methoxyphenyl)sulfonyl-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 53147461
4-methyl-11-(4-nitrophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 3775791
11-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
CID 66498173
N,N-dimethyl-2-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]ethanamine
CID 113073649
2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 39616919
6-(4-methoxyphenyl)sulfonyl-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 53147416

Frequently Asked Questions

What is the IUPAC name of 4-methyl-11-(4-propan-2-yloxyphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The IUPAC name of 4-methyl-11-(4-propan-2-yloxyphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (CID 90628496) is 4-methyl-11-(4-propan-2-yloxyphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene.
What is the SMILES notation for 4-methyl-11-(4-propan-2-yloxyphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The canonical SMILES for 4-methyl-11-(4-propan-2-yloxyphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is Cc1cc2ncc3c(n2n1)CCN(S(=O)(=O)c1ccc(OC(C)C)cc1)C3.
What is the InChIKey of 4-methyl-11-(4-propan-2-yloxyphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The InChIKey is ASECQRYVVQSOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-13(2)26-16-4-6-17(7-5-16)27(24,25)22-9-8-18-15(12-22)11-20-19-10-14(3)21-23(18)19/h4-7,10-11,13H,8-9,12H2,1-3H3.
What are the key properties of 4-methyl-11-(4-propan-2-yloxyphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
4-methyl-11-(4-propan-2-yloxyphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene has a molecular weight of 386.48 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-11-(4-propan-2-yloxyphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is sourced from PubChem (CID 90628496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).