N-[5-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]oxiran-2-yl]-2-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide

C35H40Cl2F2N4O8S — CID 144638727

About N-[5-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]oxiran-2-yl]-2-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide

N-[5-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]oxiran-2-yl]-2-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide (PubChem CID 144638727) has the molecular formula C35H40Cl2F2N4O8S and a molecular weight of 785.69 g/mol. Its IUPAC name is N-[5-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]oxiran-2-yl]-2-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]oxiran-2-yl]-2-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
• PubChem CID: 144638727
• Molecular Formula: C35H40Cl2F2N4O8S
• Molecular Weight: 785.69 g/mol
• Exact Mass: 784.19
• IUPAC Name: N-[5-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]oxiran-2-yl]-2-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
• SMILES: COc1ccc(C2OC2O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1N(CC(=O)N1CCN(C)CC1)S(C)(=O)=O
• InChI: InChI=1S/C35H40Cl2F2N4O8S/c1-41-10-12-42(13-11-41)32(44)19-43(52(3,45)46)27-14-23(7-8-28(27)47-2)33-34(51-33)49-30(16-24-25(36)17-40-18-26(24)37)22-6-9-29(50-35(38)39)31(15-22)48-20-21-4-5-21/h6-9,14-15,17-18,21,30,33-35H,4-5,10-13,16,19-20H2,1-3H3/t30-,33?,34?/m0/s1
• InChIKey: HJMJMCDXRDPRKQ-JRGIXMTISA-N
• XLogP: 5.73
• TPSA: 123.27 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.69
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]oxiran-2-yl]-2-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide?

The IUPAC name of N-[5-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]oxiran-2-yl]-2-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide (CID 144638727) is N-[5-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]oxiran-2-yl]-2-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide.

What is the SMILES notation for N-[5-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]oxiran-2-yl]-2-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide?

The canonical SMILES for N-[5-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]oxiran-2-yl]-2-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide is COc1ccc(C2OC2O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1N(CC(=O)N1CCN(C)CC1)S(C)(=O)=O.

What is the InChIKey of N-[5-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]oxiran-2-yl]-2-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide?

The InChIKey is HJMJMCDXRDPRKQ-JRGIXMTISA-N. The full InChI is InChI=1S/C35H40Cl2F2N4O8S/c1-41-10-12-42(13-11-41)32(44)19-43(52(3,45)46)27-14-23(7-8-28(27)47-2)33-34(51-33)49-30(16-24-25(36)17-40-18-26(24)37)22-6-9-29(50-35(38)39)31(15-22)48-20-21-4-5-21/h6-9,14-15,17-18,21,30,33-35H,4-5,10-13,16,19-20H2,1-3H3/t30-,33?,34?/m0/s1.

What are the key properties of N-[5-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]oxiran-2-yl]-2-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide?

N-[5-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]oxiran-2-yl]-2-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide has a molecular weight of 785.69 g/mol, XLogP of 5.73, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]oxiran-2-yl]-2-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 144638727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).