(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-7-(methylsulfonylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine

C19H21Cl2NO2S — CID 58129674

IUPAC(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-7-(methylsulfonylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CS(C)(=O)=O)cc21
InChIInChI=1S/C19H21Cl2NO2S/c1-22-19-8-6-14(13-4-7-17(20)18(21)10-13)15-5-3-12(9-16(15)19)11-25(2,23)24/h3-5,7,9-10,14,19,22H,6,8,11H2,1-2H3/t14-,19-/m0/s1
InChIKeyDRSFDBXRWVAPRL-LIRRHRJNSA-N
MW398.36 g/mol
LogP4.72
Rot. Bonds4

About (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-7-(methylsulfonylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine

(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-7-(methylsulfonylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 58129674) has the molecular formula C19H21Cl2NO2S and a molecular weight of 398.36 g/mol. Its IUPAC name is (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-7-(methylsulfonylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-7-(methylsulfonylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID58129674
Molecular FormulaC19H21Cl2NO2S
Molecular Weight398.36 g/mol
Exact Mass397.07
IUPAC Name(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-7-(methylsulfonylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CS(C)(=O)=O)cc21
InChIInChI=1S/C19H21Cl2NO2S/c1-22-19-8-6-14(13-4-7-17(20)18(21)10-13)15-5-3-12(9-16(15)19)11-25(2,23)24/h3-5,7,9-10,14,19,22H,6,8,11H2,1-2H3/t14-,19-/m0/s1
InChIKeyDRSFDBXRWVAPRL-LIRRHRJNSA-N
XLogP4.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-7-(methylsulfonylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine with MolForge

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Related Compounds

Sertraline
CID 68617
Sertraline Hydrochloride
CID 63009
UK-373911
CID 9908126
Sertraline, cis-(-)-
CID 54375
Sertraline, trans-(A+-)-
CID 9882979
Sertraline Hydrochloride, trans-(A+-)-
CID 18600608
4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine
CID 5203
(5R,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 44408969
Sertraline(1+)
CID 1616961
(5S,8S)-5-(3,4-dichlorophenyl)-N,N-dimethyl-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 9887951
(5S,8S)-5-(3,4-dichlorophenyl)-N-methyl-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 9930791
4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
CID 13408687

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-7-(methylsulfonylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-7-(methylsulfonylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine (CID 58129674) is (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-7-(methylsulfonylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-7-(methylsulfonylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-7-(methylsulfonylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine is CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CS(C)(=O)=O)cc21.
What is the InChIKey of (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-7-(methylsulfonylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is DRSFDBXRWVAPRL-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H21Cl2NO2S/c1-22-19-8-6-14(13-4-7-17(20)18(21)10-13)15-5-3-12(9-16(15)19)11-25(2,23)24/h3-5,7,9-10,14,19,22H,6,8,11H2,1-2H3/t14-,19-/m0/s1.
What are the key properties of (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-7-(methylsulfonylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-7-(methylsulfonylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 398.36 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-7-(methylsulfonylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 58129674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).