tert-butyl 4-[[[3-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoyl]amino]methyl]-4-(hydroxymethyl)piperidine-1-carboxylate

C31H38ClN5O5S — CID 166998822

About tert-butyl 4-[[[3-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoyl]amino]methyl]-4-(hydroxymethyl)piperidine-1-carboxylate

tert-butyl 4-[[[3-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoyl]amino]methyl]-4-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 166998822) has the molecular formula C31H38ClN5O5S and a molecular weight of 628.20 g/mol. Its IUPAC name is tert-butyl 4-[[[3-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoyl]amino]methyl]-4-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[3-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoyl]amino]methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
• PubChem CID: 166998822
• Molecular Formula: C31H38ClN5O5S
• Molecular Weight: 628.20 g/mol
• Exact Mass: 627.23
• IUPAC Name: tert-butyl 4-[[[3-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoyl]amino]methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
• SMILES: Cc1cccc(C)c1-c1cc(Cl)nc(NS(=O)c2cccc(C(=O)NCC3(CO)CCN(C(=O)OC(C)(C)C)CC3)c2)n1
• InChI: InChI=1S/C31H38ClN5O5S/c1-20-8-6-9-21(2)26(20)24-17-25(32)35-28(34-24)36-43(41)23-11-7-10-22(16-23)27(39)33-18-31(19-38)12-14-37(15-13-31)29(40)42-30(3,4)5/h6-11,16-17,38H,12-15,18-19H2,1-5H3,(H,33,39)(H,34,35,36)
• InChIKey: DIZOZDYUASHXCB-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 133.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.20
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[3-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoyl]amino]methyl]-4-(hydroxymethyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[3-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoyl]amino]methyl]-4-(hydroxymethyl)piperidine-1-carboxylate (CID 166998822) is tert-butyl 4-[[[3-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoyl]amino]methyl]-4-(hydroxymethyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[3-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoyl]amino]methyl]-4-(hydroxymethyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[3-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoyl]amino]methyl]-4-(hydroxymethyl)piperidine-1-carboxylate is Cc1cccc(C)c1-c1cc(Cl)nc(NS(=O)c2cccc(C(=O)NCC3(CO)CCN(C(=O)OC(C)(C)C)CC3)c2)n1.

What is the InChIKey of tert-butyl 4-[[[3-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoyl]amino]methyl]-4-(hydroxymethyl)piperidine-1-carboxylate?

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

What are the key properties of tert-butyl 4-[[[3-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoyl]amino]methyl]-4-(hydroxymethyl)piperidine-1-carboxylate?

tert-butyl 4-[[[3-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoyl]amino]methyl]-4-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 628.20 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[3-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoyl]amino]methyl]-4-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 166998822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).