N-[[6-fluoro-4,4-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,3-dihydro-1H-quinolin-8-yl]-hydroxymethyl]methanesulfonamide

C30H37FN4O3S — CID 123200720

IUPACN-[[6-fluoro-4,4-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,3-dihydro-1H-quinolin-8-yl]-hydroxymethyl]methanesulfonamide
SMILESCc1ccccc1N1CCN(c2cccc(C3CC(C)(C)c4cc(F)cc(C(O)NS(C)(=O)=O)c4N3)c2)CC1
InChIInChI=1S/C30H37FN4O3S/c1-20-8-5-6-11-27(20)35-14-12-34(13-15-35)23-10-7-9-21(16-23)26-19-30(2,3)25-18-22(31)17-24(28(25)32-26)29(36)33-39(4,37)38/h5-11,16-18,26,29,32-33,36H,12-15,19H2,1-4H3
InChIKeyYOZVDSZNYRKVGJ-UHFFFAOYSA-N
MW552.72 g/mol
LogP4.84
Rot. Bonds6

About N-[[6-fluoro-4,4-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,3-dihydro-1H-quinolin-8-yl]-hydroxymethyl]methanesulfonamide

N-[[6-fluoro-4,4-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,3-dihydro-1H-quinolin-8-yl]-hydroxymethyl]methanesulfonamide (PubChem CID 123200720) has the molecular formula C30H37FN4O3S and a molecular weight of 552.72 g/mol. Its IUPAC name is N-[[6-fluoro-4,4-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,3-dihydro-1H-quinolin-8-yl]-hydroxymethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[6-fluoro-4,4-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,3-dihydro-1H-quinolin-8-yl]-hydroxymethyl]methanesulfonamide
PubChem CID123200720
Molecular FormulaC30H37FN4O3S
Molecular Weight552.72 g/mol
Exact Mass552.26
IUPAC NameN-[[6-fluoro-4,4-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,3-dihydro-1H-quinolin-8-yl]-hydroxymethyl]methanesulfonamide
SMILESCc1ccccc1N1CCN(c2cccc(C3CC(C)(C)c4cc(F)cc(C(O)NS(C)(=O)=O)c4N3)c2)CC1
InChIInChI=1S/C30H37FN4O3S/c1-20-8-5-6-11-27(20)35-14-12-34(13-15-35)23-10-7-9-21(16-23)26-19-30(2,3)25-18-22(31)17-24(28(25)32-26)29(36)33-39(4,37)38/h5-11,16-18,26,29,32-33,36H,12-15,19H2,1-4H3
InChIKeyYOZVDSZNYRKVGJ-UHFFFAOYSA-N
XLogP4.84
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.72
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[[6-fluoro-4,4-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,3-dihydro-1H-quinolin-8-yl]-hydroxymethyl]methanesulfonamide with MolForge

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Related Compounds

6-fluoro-3,3-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,4-dihydro-1H-quinoline-8-carboxylic acid
CID 53492038
6-chloro-N-cyclopropylsulfonyl-4,4-dimethyl-2-(3-pyrrolidin-1-ylphenyl)-2,3-dihydro-1H-quinoline-8-carboxamide
CID 59053759
4,4-dimethyl-N-methylsulfonyl-2-(3-morpholin-4-ylphenyl)-2,3-dihydro-1H-quinoline-7-carboxamide
CID 59053565
6-chloro-4,4-dimethyl-2-(4-methyl-3-pyrrolidin-1-ylphenyl)-N-methylsulfonyl-2,3-dihydro-1H-quinoline-8-carboxamide
CID 70495263
1-(3-fluorophenyl)-4-methylsulfonylpiperidine
CID 138533528
(3,5-difluorophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151566
2-[3-[(3-fluorophenyl)sulfonylmethyl]phenyl]-4,4,6-trimethyl-2,3-dihydro-1H-quinoline
CID 161404289
[4-(2-methylphenyl)piperazin-1-yl]-(4-phenylpyrrolidin-3-yl)methanone
CID 42680025
[4-(2-methylphenyl)piperazin-1-yl]-[4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanone
CID 42825253
1-[(4-fluorophenyl)methyl]-4-(2-methylphenyl)piperazine
CID 1377218
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methanesulfonamido)benzoic acid
CID 50781041
3,3-diethyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 146252594

Frequently Asked Questions

What is the IUPAC name of N-[[6-fluoro-4,4-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,3-dihydro-1H-quinolin-8-yl]-hydroxymethyl]methanesulfonamide?
The IUPAC name of N-[[6-fluoro-4,4-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,3-dihydro-1H-quinolin-8-yl]-hydroxymethyl]methanesulfonamide (CID 123200720) is N-[[6-fluoro-4,4-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,3-dihydro-1H-quinolin-8-yl]-hydroxymethyl]methanesulfonamide.
What is the SMILES notation for N-[[6-fluoro-4,4-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,3-dihydro-1H-quinolin-8-yl]-hydroxymethyl]methanesulfonamide?
The canonical SMILES for N-[[6-fluoro-4,4-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,3-dihydro-1H-quinolin-8-yl]-hydroxymethyl]methanesulfonamide is Cc1ccccc1N1CCN(c2cccc(C3CC(C)(C)c4cc(F)cc(C(O)NS(C)(=O)=O)c4N3)c2)CC1.
What is the InChIKey of N-[[6-fluoro-4,4-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,3-dihydro-1H-quinolin-8-yl]-hydroxymethyl]methanesulfonamide?
The InChIKey is YOZVDSZNYRKVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O3S/c1-20-8-5-6-11-27(20)35-14-12-34(13-15-35)23-10-7-9-21(16-23)26-19-30(2,3)25-18-22(31)17-24(28(25)32-26)29(36)33-39(4,37)38/h5-11,16-18,26,29,32-33,36H,12-15,19H2,1-4H3.
What are the key properties of N-[[6-fluoro-4,4-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,3-dihydro-1H-quinolin-8-yl]-hydroxymethyl]methanesulfonamide?
N-[[6-fluoro-4,4-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,3-dihydro-1H-quinolin-8-yl]-hydroxymethyl]methanesulfonamide has a molecular weight of 552.72 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-fluoro-4,4-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,3-dihydro-1H-quinolin-8-yl]-hydroxymethyl]methanesulfonamide is sourced from PubChem (CID 123200720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).