[4-[4-(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)butylcarbamoyl]cyclohexyl]methyl 4-methylbenzenesulfonate

C32H43N5O4S2 — CID 168966298

IUPAC[4-[4-(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)butylcarbamoyl]cyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCCCCc1nc2c(N)nc3cc(C)sc3c2n1CCCCNC(=O)C1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C32H43N5O4S2/c1-4-5-8-27-36-28-29(30-26(35-31(28)33)19-22(3)42-30)37(27)18-7-6-17-34-32(38)24-13-11-23(12-14-24)20-41-43(39,40)25-15-9-21(2)10-16-25/h9-10,15-16,19,23-24H,4-8,11-14,17-18,20H2,1-3H3,(H2,33,35)(H,34,38)
InChIKeyBYILIECQSAZCGF-UHFFFAOYSA-N
MW625.86 g/mol
LogP6.30
Rot. Bonds13

About [4-[4-(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)butylcarbamoyl]cyclohexyl]methyl 4-methylbenzenesulfonate

[4-[4-(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)butylcarbamoyl]cyclohexyl]methyl 4-methylbenzenesulfonate (PubChem CID 168966298) has the molecular formula C32H43N5O4S2 and a molecular weight of 625.86 g/mol. Its IUPAC name is [4-[4-(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)butylcarbamoyl]cyclohexyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[4-(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)butylcarbamoyl]cyclohexyl]methyl 4-methylbenzenesulfonate
PubChem CID168966298
Molecular FormulaC32H43N5O4S2
Molecular Weight625.86 g/mol
Exact Mass625.28
IUPAC Name[4-[4-(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)butylcarbamoyl]cyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCCCCc1nc2c(N)nc3cc(C)sc3c2n1CCCCNC(=O)C1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C32H43N5O4S2/c1-4-5-8-27-36-28-29(30-26(35-31(28)33)19-22(3)42-30)37(27)18-7-6-17-34-32(38)24-13-11-23(12-14-24)20-41-43(39,40)25-15-9-21(2)10-16-25/h9-10,15-16,19,23-24H,4-8,11-14,17-18,20H2,1-3H3,(H2,33,35)(H,34,38)
InChIKeyBYILIECQSAZCGF-UHFFFAOYSA-N
XLogP6.30
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.86
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[4-(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)butylcarbamoyl]cyclohexyl]methyl 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)butylcarbamoyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [4-[4-(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)butylcarbamoyl]cyclohexyl]methyl 4-methylbenzenesulfonate (CID 168966298) is [4-[4-(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)butylcarbamoyl]cyclohexyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[4-(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)butylcarbamoyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [4-[4-(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)butylcarbamoyl]cyclohexyl]methyl 4-methylbenzenesulfonate is CCCCc1nc2c(N)nc3cc(C)sc3c2n1CCCCNC(=O)C1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of [4-[4-(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)butylcarbamoyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
The InChIKey is BYILIECQSAZCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O4S2/c1-4-5-8-27-36-28-29(30-26(35-31(28)33)19-22(3)42-30)37(27)18-7-6-17-34-32(38)24-13-11-23(12-14-24)20-41-43(39,40)25-15-9-21(2)10-16-25/h9-10,15-16,19,23-24H,4-8,11-14,17-18,20H2,1-3H3,(H2,33,35)(H,34,38).
What are the key properties of [4-[4-(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)butylcarbamoyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
[4-[4-(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)butylcarbamoyl]cyclohexyl]methyl 4-methylbenzenesulfonate has a molecular weight of 625.86 g/mol, XLogP of 6.30, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)butylcarbamoyl]cyclohexyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 168966298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).