2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-(1,1-dioxothian-4-yl)-N-[5-(nitrosomethyl)pyrazin-2-yl]propanamide

C25H30N4O6S2 — CID 89023383

IUPAC2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-(1,1-dioxothian-4-yl)-N-[5-(nitrosomethyl)pyrazin-2-yl]propanamide
SMILESO=NCc1cnc(NC(=O)C(CC2CCS(=O)(=O)CC2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)cn1
InChIInChI=1S/C25H30N4O6S2/c30-25(29-24-15-26-19(13-27-24)14-28-31)22(11-16-7-9-36(32,33)10-8-16)18-3-6-23(21(12-18)17-1-2-17)37(34,35)20-4-5-20/h3,6,12-13,15-17,20,22H,1-2,4-5,7-11,14H2,(H,27,29,30)
InChIKeyIGBZOLVNWUIGIH-UHFFFAOYSA-N
MW546.67 g/mol
LogP3.49
Rot. Bonds10

About 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-(1,1-dioxothian-4-yl)-N-[5-(nitrosomethyl)pyrazin-2-yl]propanamide

2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-(1,1-dioxothian-4-yl)-N-[5-(nitrosomethyl)pyrazin-2-yl]propanamide (PubChem CID 89023383) has the molecular formula C25H30N4O6S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-(1,1-dioxothian-4-yl)-N-[5-(nitrosomethyl)pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-(1,1-dioxothian-4-yl)-N-[5-(nitrosomethyl)pyrazin-2-yl]propanamide
PubChem CID89023383
Molecular FormulaC25H30N4O6S2
Molecular Weight546.67 g/mol
Exact Mass546.16
IUPAC Name2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-(1,1-dioxothian-4-yl)-N-[5-(nitrosomethyl)pyrazin-2-yl]propanamide
SMILESO=NCc1cnc(NC(=O)C(CC2CCS(=O)(=O)CC2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)cn1
InChIInChI=1S/C25H30N4O6S2/c30-25(29-24-15-26-19(13-27-24)14-28-31)22(11-16-7-9-36(32,33)10-8-16)18-3-6-23(21(12-18)17-1-2-17)37(34,35)20-4-5-20/h3,6,12-13,15-17,20,22H,1-2,4-5,7-11,14H2,(H,27,29,30)
InChIKeyIGBZOLVNWUIGIH-UHFFFAOYSA-N
XLogP3.49
TPSA152.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-(1,1-dioxothian-4-yl)-N-[5-(nitrosomethyl)pyrazin-2-yl]propanamide?
The IUPAC name of 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-(1,1-dioxothian-4-yl)-N-[5-(nitrosomethyl)pyrazin-2-yl]propanamide (CID 89023383) is 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-(1,1-dioxothian-4-yl)-N-[5-(nitrosomethyl)pyrazin-2-yl]propanamide.
What is the SMILES notation for 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-(1,1-dioxothian-4-yl)-N-[5-(nitrosomethyl)pyrazin-2-yl]propanamide?
The canonical SMILES for 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-(1,1-dioxothian-4-yl)-N-[5-(nitrosomethyl)pyrazin-2-yl]propanamide is O=NCc1cnc(NC(=O)C(CC2CCS(=O)(=O)CC2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)cn1.
What is the InChIKey of 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-(1,1-dioxothian-4-yl)-N-[5-(nitrosomethyl)pyrazin-2-yl]propanamide?
The InChIKey is IGBZOLVNWUIGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6S2/c30-25(29-24-15-26-19(13-27-24)14-28-31)22(11-16-7-9-36(32,33)10-8-16)18-3-6-23(21(12-18)17-1-2-17)37(34,35)20-4-5-20/h3,6,12-13,15-17,20,22H,1-2,4-5,7-11,14H2,(H,27,29,30).
What are the key properties of 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-(1,1-dioxothian-4-yl)-N-[5-(nitrosomethyl)pyrazin-2-yl]propanamide?
2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-(1,1-dioxothian-4-yl)-N-[5-(nitrosomethyl)pyrazin-2-yl]propanamide has a molecular weight of 546.67 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-(1,1-dioxothian-4-yl)-N-[5-(nitrosomethyl)pyrazin-2-yl]propanamide is sourced from PubChem (CID 89023383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).