N-[4-[[(1S)-1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide

C24H22Cl2N4O4S — CID 166044512

About N-[4-[[(1S)-1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[(1S)-1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 166044512) has the molecular formula C24H22Cl2N4O4S and a molecular weight of 533.44 g/mol. Its IUPAC name is N-[4-[[(1S)-1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[(1S)-1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
• PubChem CID: 166044512
• Molecular Formula: C24H22Cl2N4O4S
• Molecular Weight: 533.44 g/mol
• Exact Mass: 532.07
• IUPAC Name: N-[4-[[(1S)-1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1nccc(COc2ccc3c(c2)CC[C@H]3c2cc(Cl)c(OCCCl)c(C#N)c2)n1
• InChI: InChI=1S/C24H22Cl2N4O4S/c1-35(31,32)30-24-28-8-6-18(29-24)14-34-19-3-5-20-15(11-19)2-4-21(20)16-10-17(13-27)23(22(26)12-16)33-9-7-25/h3,5-6,8,10-12,21H,2,4,7,9,14H2,1H3,(H,28,29,30)/t21-/m0/s1
• InChIKey: FTIJESDWFFBDAF-NRFANRHFSA-N
• XLogP: 4.65
• TPSA: 114.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.44
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S)-1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?

The IUPAC name of N-[4-[[(1S)-1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide (CID 166044512) is N-[4-[[(1S)-1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide.

What is the SMILES notation for N-[4-[[(1S)-1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?

The canonical SMILES for N-[4-[[(1S)-1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide is CS(=O)(=O)Nc1nccc(COc2ccc3c(c2)CC[C@H]3c2cc(Cl)c(OCCCl)c(C#N)c2)n1.

What is the InChIKey of N-[4-[[(1S)-1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?

The InChIKey is FTIJESDWFFBDAF-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22Cl2N4O4S/c1-35(31,32)30-24-28-8-6-18(29-24)14-34-19-3-5-20-15(11-19)2-4-21(20)16-10-17(13-27)23(22(26)12-16)33-9-7-25/h3,5-6,8,10-12,21H,2,4,7,9,14H2,1H3,(H,28,29,30)/t21-/m0/s1.

What are the key properties of N-[4-[[(1S)-1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?

N-[4-[[(1S)-1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 533.44 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(1S)-1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 166044512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).