tert-butyl N-[4-[[5-[(Z)-2-[4-[(2-chlorophenyl)sulfonylamino]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate

C31H38ClN5O5S — CID 166955846

About tert-butyl N-[4-[[5-[(Z)-2-[4-[(2-chlorophenyl)sulfonylamino]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate

tert-butyl N-[4-[[5-[(Z)-2-[4-[(2-chlorophenyl)sulfonylamino]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate (PubChem CID 166955846) has the molecular formula C31H38ClN5O5S and a molecular weight of 628.20 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-[(Z)-2-[4-[(2-chlorophenyl)sulfonylamino]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[5-[(Z)-2-[4-[(2-chlorophenyl)sulfonylamino]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate
• PubChem CID: 166955846
• Molecular Formula: C31H38ClN5O5S
• Molecular Weight: 628.20 g/mol
• Exact Mass: 627.23
• IUPAC Name: tert-butyl N-[4-[[5-[(Z)-2-[4-[(2-chlorophenyl)sulfonylamino]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate
• SMILES: COc1cc(NS(=O)(=O)c2ccccc2Cl)ccc1/C=C\c1cnc(NC2CCC(N(C)C(=O)OC(C)(C)C)CC2)nc1
• InChI: InChI=1S/C31H38ClN5O5S/c1-31(2,3)42-30(38)37(4)25-16-14-23(15-17-25)35-29-33-19-21(20-34-29)10-11-22-12-13-24(18-27(22)41-5)36-43(39,40)28-9-7-6-8-26(28)32/h6-13,18-20,23,25,36H,14-17H2,1-5H3,(H,33,34,35)/b11-10-
• InChIKey: JIDPLZFJMBZGBE-KHPPLWFESA-N
• XLogP: 6.70
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.20
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-[(Z)-2-[4-[(2-chlorophenyl)sulfonylamino]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[4-[[5-[(Z)-2-[4-[(2-chlorophenyl)sulfonylamino]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate (CID 166955846) is tert-butyl N-[4-[[5-[(Z)-2-[4-[(2-chlorophenyl)sulfonylamino]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[4-[[5-[(Z)-2-[4-[(2-chlorophenyl)sulfonylamino]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[4-[[5-[(Z)-2-[4-[(2-chlorophenyl)sulfonylamino]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate is COc1cc(NS(=O)(=O)c2ccccc2Cl)ccc1/C=C\c1cnc(NC2CCC(N(C)C(=O)OC(C)(C)C)CC2)nc1.

What is the InChIKey of tert-butyl N-[4-[[5-[(Z)-2-[4-[(2-chlorophenyl)sulfonylamino]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate?

The InChIKey is JIDPLZFJMBZGBE-KHPPLWFESA-N. The full InChI is InChI=1S/C31H38ClN5O5S/c1-31(2,3)42-30(38)37(4)25-16-14-23(15-17-25)35-29-33-19-21(20-34-29)10-11-22-12-13-24(18-27(22)41-5)36-43(39,40)28-9-7-6-8-26(28)32/h6-13,18-20,23,25,36H,14-17H2,1-5H3,(H,33,34,35)/b11-10-.

What are the key properties of tert-butyl N-[4-[[5-[(Z)-2-[4-[(2-chlorophenyl)sulfonylamino]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate?

tert-butyl N-[4-[[5-[(Z)-2-[4-[(2-chlorophenyl)sulfonylamino]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate has a molecular weight of 628.20 g/mol, XLogP of 6.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[5-[(Z)-2-[4-[(2-chlorophenyl)sulfonylamino]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 166955846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).