N-[[(2R,3S)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-1-en-2-amine

C29H32ClFN2O4S — CID 144958350

About N-[[(2R,3S)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-1-en-2-amine

N-[[(2R,3S)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-1-en-2-amine (PubChem CID 144958350) has the molecular formula C29H32ClFN2O4S and a molecular weight of 559.10 g/mol. Its IUPAC name is N-[[(2R,3S)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-1-en-2-amine.

Molecular Properties

• Compound Name: N-[[(2R,3S)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-1-en-2-amine
• PubChem CID: 144958350
• Molecular Formula: C29H32ClFN2O4S
• Molecular Weight: 559.10 g/mol
• Exact Mass: 558.18
• IUPAC Name: N-[[(2R,3S)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-1-en-2-amine
• SMILES: C=C(C)NC[C@@H]1Cc2ccc(OCc3c(F)cccc3Cl)cc2N(S(=O)(=O)c2ccc(C)c(OC)c2)[C@@H]1C
• InChI: InChI=1S/C29H32ClFN2O4S/c1-18(2)32-16-22-13-21-10-11-23(37-17-25-26(30)7-6-8-27(25)31)14-28(21)33(20(22)4)38(34,35)24-12-9-19(3)29(15-24)36-5/h6-12,14-15,20,22,32H,1,13,16-17H2,2-5H3/t20-,22+/m1/s1
• InChIKey: ZWUIGIWYODDAMW-IRLDBZIGSA-N
• XLogP: 6.25
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.10
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-1-en-2-amine?

The IUPAC name of N-[[(2R,3S)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-1-en-2-amine (CID 144958350) is N-[[(2R,3S)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-1-en-2-amine.

What is the SMILES notation for N-[[(2R,3S)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-1-en-2-amine?

The canonical SMILES for N-[[(2R,3S)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-1-en-2-amine is C=C(C)NC[C@@H]1Cc2ccc(OCc3c(F)cccc3Cl)cc2N(S(=O)(=O)c2ccc(C)c(OC)c2)[C@@H]1C.

What is the InChIKey of N-[[(2R,3S)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-1-en-2-amine?

The InChIKey is ZWUIGIWYODDAMW-IRLDBZIGSA-N. The full InChI is InChI=1S/C29H32ClFN2O4S/c1-18(2)32-16-22-13-21-10-11-23(37-17-25-26(30)7-6-8-27(25)31)14-28(21)33(20(22)4)38(34,35)24-12-9-19(3)29(15-24)36-5/h6-12,14-15,20,22,32H,1,13,16-17H2,2-5H3/t20-,22+/m1/s1.

What are the key properties of N-[[(2R,3S)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-1-en-2-amine?

N-[[(2R,3S)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-1-en-2-amine has a molecular weight of 559.10 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3S)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-1-en-2-amine is sourced from PubChem (CID 144958350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).