4-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile

C25H27ClN8O3S — CID 67273255

About 4-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile

4-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile (PubChem CID 67273255) has the molecular formula C25H27ClN8O3S and a molecular weight of 555.06 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile.

Molecular Properties

• Compound Name: 4-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
• PubChem CID: 67273255
• Molecular Formula: C25H27ClN8O3S
• Molecular Weight: 555.06 g/mol
• Exact Mass: 554.16
• IUPAC Name: 4-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
• SMILES: COc1ccc(Cl)cc1S(=O)(=O)N1CCCN(CC(CC#N)n2cc(-c3ncnc4[nH]ccc34)cn2)CC1
• InChI: InChI=1S/C25H27ClN8O3S/c1-37-22-4-3-19(26)13-23(22)38(35,36)33-10-2-9-32(11-12-33)16-20(5-7-27)34-15-18(14-31-34)24-21-6-8-28-25(21)30-17-29-24/h3-4,6,8,13-15,17,20H,2,5,9-12,16H2,1H3,(H,28,29,30)
• InChIKey: ORBKVOMPJIBNHZ-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 133.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.06
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?

The IUPAC name of 4-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile (CID 67273255) is 4-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile.

What is the SMILES notation for 4-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?

The canonical SMILES for 4-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile is COc1ccc(Cl)cc1S(=O)(=O)N1CCCN(CC(CC#N)n2cc(-c3ncnc4[nH]ccc34)cn2)CC1.

What is the InChIKey of 4-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?

The InChIKey is ORBKVOMPJIBNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O3S/c1-37-22-4-3-19(26)13-23(22)38(35,36)33-10-2-9-32(11-12-33)16-20(5-7-27)34-15-18(14-31-34)24-21-6-8-28-25(21)30-17-29-24/h3-4,6,8,13-15,17,20H,2,5,9-12,16H2,1H3,(H,28,29,30).

What are the key properties of 4-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?

4-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile has a molecular weight of 555.06 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 67273255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).