1-(4-chlorophenyl)sulfonyl-2-(tritiooxymethyl)-3,4-dihydro-2H-quinoline;methanethiol;molecular hydrogen;1,2,3,4-tetrahydroquinolin-2-ylmethanol

C27H35ClN2O4S2 — CID 159742900

IUPAC1-(4-chlorophenyl)sulfonyl-2-(tritiooxymethyl)-3,4-dihydro-2H-quinoline;methanethiol;molecular hydrogen;1,2,3,4-tetrahydroquinolin-2-ylmethanol
SMILESCS.OCC1CCc2ccccc2N1.[3H]OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1.[H][H]
InChIInChI=1S/C16H16ClNO3S.C10H13NO.CH4S.H2/c17-13-6-9-15(10-7-13)22(20,21)18-14(11-19)8-5-12-3-1-2-4-16(12)18;12-7-9-6-5-8-3-1-2-4-10(8)11-9;1-2;/h1-4,6-7,9-10,14,19H,5,8,11H2;1-4,9,11-12H,5-7H2;2H,1H3;1H/i19T;;;
InChIKeyNCRITBBHSDEJGG-FXSWBGKKSA-N
MW553.18 g/mol
LogP5.04
Rot. Bonds5

About 1-(4-chlorophenyl)sulfonyl-2-(tritiooxymethyl)-3,4-dihydro-2H-quinoline;methanethiol;molecular hydrogen;1,2,3,4-tetrahydroquinolin-2-ylmethanol

1-(4-chlorophenyl)sulfonyl-2-(tritiooxymethyl)-3,4-dihydro-2H-quinoline;methanethiol;molecular hydrogen;1,2,3,4-tetrahydroquinolin-2-ylmethanol (PubChem CID 159742900) has the molecular formula C27H35ClN2O4S2 and a molecular weight of 553.18 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-2-(tritiooxymethyl)-3,4-dihydro-2H-quinoline;methanethiol;molecular hydrogen;1,2,3,4-tetrahydroquinolin-2-ylmethanol.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-2-(tritiooxymethyl)-3,4-dihydro-2H-quinoline;methanethiol;molecular hydrogen;1,2,3,4-tetrahydroquinolin-2-ylmethanol
PubChem CID159742900
Molecular FormulaC27H35ClN2O4S2
Molecular Weight553.18 g/mol
Exact Mass552.18
IUPAC Name1-(4-chlorophenyl)sulfonyl-2-(tritiooxymethyl)-3,4-dihydro-2H-quinoline;methanethiol;molecular hydrogen;1,2,3,4-tetrahydroquinolin-2-ylmethanol
SMILESCS.OCC1CCc2ccccc2N1.[3H]OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1.[H][H]
InChIInChI=1S/C16H16ClNO3S.C10H13NO.CH4S.H2/c17-13-6-9-15(10-7-13)22(20,21)18-14(11-19)8-5-12-3-1-2-4-16(12)18;12-7-9-6-5-8-3-1-2-4-10(8)11-9;1-2;/h1-4,6-7,9-10,14,19H,5,8,11H2;1-4,9,11-12H,5-7H2;2H,1H3;1H/i19T;;;
InChIKeyNCRITBBHSDEJGG-FXSWBGKKSA-N
XLogP5.04
TPSA89.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.18
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 20613787
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate
CID 10277001
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(thiophen-2-ylmethyl)carbamate
CID 10277281
1-(4-chlorophenyl)sulfonyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline
CID 67505560
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate
CID 10163543
4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenol
CID 43135503
N-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]-4-(thiophen-2-ylmethylamino)piperidine-1-carboxamide
CID 45483194
N-[[4-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]phenyl]methyl]propan-1-amine
CID 20613803
(4R)-5-(4-chlorophenyl)sulfonyl-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 6976078
3-[4-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]propanoic acid
CID 8902779
N-[[4-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]phenyl]methyl]cyclopentanamine
CID 10227698
(2S)-1-(3,4-difluorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline
CID 8500012

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-2-(tritiooxymethyl)-3,4-dihydro-2H-quinoline;methanethiol;molecular hydrogen;1,2,3,4-tetrahydroquinolin-2-ylmethanol?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-2-(tritiooxymethyl)-3,4-dihydro-2H-quinoline;methanethiol;molecular hydrogen;1,2,3,4-tetrahydroquinolin-2-ylmethanol (CID 159742900) is 1-(4-chlorophenyl)sulfonyl-2-(tritiooxymethyl)-3,4-dihydro-2H-quinoline;methanethiol;molecular hydrogen;1,2,3,4-tetrahydroquinolin-2-ylmethanol.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-2-(tritiooxymethyl)-3,4-dihydro-2H-quinoline;methanethiol;molecular hydrogen;1,2,3,4-tetrahydroquinolin-2-ylmethanol?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-2-(tritiooxymethyl)-3,4-dihydro-2H-quinoline;methanethiol;molecular hydrogen;1,2,3,4-tetrahydroquinolin-2-ylmethanol is CS.OCC1CCc2ccccc2N1.[3H]OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1.[H][H].
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-2-(tritiooxymethyl)-3,4-dihydro-2H-quinoline;methanethiol;molecular hydrogen;1,2,3,4-tetrahydroquinolin-2-ylmethanol?
The InChIKey is NCRITBBHSDEJGG-FXSWBGKKSA-N. The full InChI is InChI=1S/C16H16ClNO3S.C10H13NO.CH4S.H2/c17-13-6-9-15(10-7-13)22(20,21)18-14(11-19)8-5-12-3-1-2-4-16(12)18;12-7-9-6-5-8-3-1-2-4-10(8)11-9;1-2;/h1-4,6-7,9-10,14,19H,5,8,11H2;1-4,9,11-12H,5-7H2;2H,1H3;1H/i19T;;;.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-2-(tritiooxymethyl)-3,4-dihydro-2H-quinoline;methanethiol;molecular hydrogen;1,2,3,4-tetrahydroquinolin-2-ylmethanol?
1-(4-chlorophenyl)sulfonyl-2-(tritiooxymethyl)-3,4-dihydro-2H-quinoline;methanethiol;molecular hydrogen;1,2,3,4-tetrahydroquinolin-2-ylmethanol has a molecular weight of 553.18 g/mol, XLogP of 5.04, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-2-(tritiooxymethyl)-3,4-dihydro-2H-quinoline;methanethiol;molecular hydrogen;1,2,3,4-tetrahydroquinolin-2-ylmethanol is sourced from PubChem (CID 159742900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).