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

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

N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methanesulfonamide (PubChem CID 146535929) has the molecular formula C26H26Cl2N4O4S and a molecular weight of 561.49 g/mol. Its IUPAC name is N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound Name	N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methanesulfonamide
PubChem CID	146535929
Molecular Formula	C26H26Cl2N4O4S
Molecular Weight	561.49 g/mol
Exact Mass	560.11
IUPAC Name	N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methanesulfonamide
SMILES	CC(C)(c1ccc(OC2CCc3cnc(NS(C)(=O)=O)nc32)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChI	InChI=1S/C26H26Cl2N4O4S/c1-26(2,19-12-17(14-29)24(21(28)13-19)35-11-10-27)18-5-7-20(8-6-18)36-22-9-4-16-15-30-25(31-23(16)22)32-37(3,33)34/h5-8,12-13,15,22H,4,9-11H2,1-3H3,(H,30,31,32)
InChIKey	FBOSVRRYHIBRAA-UHFFFAOYSA-N
XLogP	5.38
TPSA	114.20 Å²
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	561.49
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methanesulfonamide (CID 146535929) is N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]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-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methanesulfonamide?

The canonical SMILES for N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methanesulfonamide is CC(C)(c1ccc(OC2CCc3cnc(NS(C)(=O)=O)nc32)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.

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

The InChIKey is FBOSVRRYHIBRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O4S/c1-26(2,19-12-17(14-29)24(21(28)13-19)35-11-10-27)18-5-7-20(8-6-18)36-22-9-4-16-15-30-25(31-23(16)22)32-37(3,33)34/h5-8,12-13,15,22H,4,9-11H2,1-3H3,(H,30,31,32).

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

N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 561.49 g/mol, XLogP of 5.38, 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-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 146535929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).