N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methanesulfonamide

C27H29ClN4O4S — CID 159613261

About N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methanesulfonamide

N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methanesulfonamide (PubChem CID 159613261) has the molecular formula C27H29ClN4O4S and a molecular weight of 541.07 g/mol. Its IUPAC name is N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methanesulfonamide
• PubChem CID: 159613261
• Molecular Formula: C27H29ClN4O4S
• Molecular Weight: 541.07 g/mol
• Exact Mass: 540.16
• IUPAC Name: N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methanesulfonamide
• SMILES: CCCOc1c(Cl)cc(C(C)(C)c2ccc(OC3CCc4cnc(NS(C)(=O)=O)nc43)cc2)cc1C#N
• InChI: InChI=1S/C27H29ClN4O4S/c1-5-12-35-25-18(15-29)13-20(14-22(25)28)27(2,3)19-7-9-21(10-8-19)36-23-11-6-17-16-30-26(31-24(17)23)32-37(4,33)34/h7-10,13-14,16,23H,5-6,11-12H2,1-4H3,(H,30,31,32)
• InChIKey: MIEHZLJDDIJYND-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 114.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.07
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methanesulfonamide?

The IUPAC name of N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methanesulfonamide (CID 159613261) is N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methanesulfonamide.

What is the SMILES notation for N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methanesulfonamide?

The canonical SMILES for N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methanesulfonamide is CCCOc1c(Cl)cc(C(C)(C)c2ccc(OC3CCc4cnc(NS(C)(=O)=O)nc43)cc2)cc1C#N.

What is the InChIKey of N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methanesulfonamide?

The InChIKey is MIEHZLJDDIJYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O4S/c1-5-12-35-25-18(15-29)13-20(14-22(25)28)27(2,3)19-7-9-21(10-8-19)36-23-11-6-17-16-30-26(31-24(17)23)32-37(4,33)34/h7-10,13-14,16,23H,5-6,11-12H2,1-4H3,(H,30,31,32).

What are the key properties of N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methanesulfonamide?

N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 541.07 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 159613261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).