(8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride

C17H16Cl3NO2S — CID 87963751

IUPAC(8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride
SMILESCN[C@H]1CCC(c2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C17H16Cl3NO2S/c1-21-17-7-5-12(10-2-6-15(18)16(19)8-10)13-4-3-11(9-14(13)17)24(20,22)23/h2-4,6,8-9,12,17,21H,5,7H2,1H3/t12?,17-/m0/s1
InChIKeyCQRBPXWJNCPYCI-TYJDENFWSA-N
MW404.75 g/mol
LogP5.11
Rot. Bonds3

About (8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride

(8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride (PubChem CID 87963751) has the molecular formula C17H16Cl3NO2S and a molecular weight of 404.75 g/mol. Its IUPAC name is (8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride.

Molecular Properties

Compound Name(8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride
PubChem CID87963751
Molecular FormulaC17H16Cl3NO2S
Molecular Weight404.75 g/mol
Exact Mass403.00
IUPAC Name(8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride
SMILESCN[C@H]1CCC(c2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C17H16Cl3NO2S/c1-21-17-7-5-12(10-2-6-15(18)16(19)8-10)13-4-3-11(9-14(13)17)24(20,22)23/h2-4,6,8-9,12,17,21H,5,7H2,1H3/t12?,17-/m0/s1
InChIKeyCQRBPXWJNCPYCI-TYJDENFWSA-N
XLogP5.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.75
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride?
The IUPAC name of (8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride (CID 87963751) is (8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride.
What is the SMILES notation for (8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride?
The canonical SMILES for (8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride is CN[C@H]1CCC(c2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)Cl)cc21.
What is the InChIKey of (8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride?
The InChIKey is CQRBPXWJNCPYCI-TYJDENFWSA-N. The full InChI is InChI=1S/C17H16Cl3NO2S/c1-21-17-7-5-12(10-2-6-15(18)16(19)8-10)13-4-3-11(9-14(13)17)24(20,22)23/h2-4,6,8-9,12,17,21H,5,7H2,1H3/t12?,17-/m0/s1.
What are the key properties of (8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride?
(8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride has a molecular weight of 404.75 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride is sourced from PubChem (CID 87963751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).