4-bromo-2-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]benzenesulfonamide

C15H13BrClNO2S2 — CID 25483882

IUPAC4-bromo-2-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCSc2ccccc21)c1ccc(Br)cc1Cl
InChIInChI=1S/C15H13BrClNO2S2/c16-10-5-6-15(12(17)9-10)22(19,20)18-13-7-8-21-14-4-2-1-3-11(13)14/h1-6,9,13,18H,7-8H2/t13-/m0/s1
InChIKeyQTKKFAVWQLTFJM-ZDUSSCGKSA-N
MW418.77 g/mol
LogP4.62
Rot. Bonds3

About 4-bromo-2-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]benzenesulfonamide

4-bromo-2-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]benzenesulfonamide (PubChem CID 25483882) has the molecular formula C15H13BrClNO2S2 and a molecular weight of 418.77 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]benzenesulfonamide
PubChem CID25483882
Molecular FormulaC15H13BrClNO2S2
Molecular Weight418.77 g/mol
Exact Mass416.93
IUPAC Name4-bromo-2-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCSc2ccccc21)c1ccc(Br)cc1Cl
InChIInChI=1S/C15H13BrClNO2S2/c16-10-5-6-15(12(17)9-10)22(19,20)18-13-7-8-21-14-4-2-1-3-11(13)14/h1-6,9,13,18H,7-8H2/t13-/m0/s1
InChIKeyQTKKFAVWQLTFJM-ZDUSSCGKSA-N
XLogP4.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.77
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dihydro-2H-thiochromen-4-yl)-2,5-difluorobenzenesulfonamide
CID 17486240
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 8799527
4-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]benzene-1,4-disulfonamide
CID 26529063
2,4-dichloro-N-(2-oxothiolan-3-yl)benzenesulfonamide
CID 5177491
4-bromo-2-chloro-N-(2-methylcyclohexyl)benzenesulfonamide
CID 60640100
4-bromo-2-chloro-N-cyclopent-3-en-1-ylbenzenesulfonamide
CID 115695674
N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methoxy-3,5-dimethylbenzenesulfonamide
CID 112823036
N-(4-bromo-2-ethylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 81292486
N-(azetidin-3-yl)-4-bromo-2-chlorobenzenesulfonamide
CID 66186086
4-bromo-2-chloro-N-(oxan-3-yl)benzenesulfonamide
CID 63362034
4-bromo-2-chloro-N-(2-cyanocyclopentyl)benzenesulfonamide
CID 62963448
N-[2-(aminomethyl)cyclopentyl]-4-bromo-2-chlorobenzenesulfonamide;hydrochloride
CID 119985581

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-2-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]benzenesulfonamide (CID 25483882) is 4-bromo-2-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]benzenesulfonamide is O=S(=O)(N[C@H]1CCSc2ccccc21)c1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]benzenesulfonamide?
The InChIKey is QTKKFAVWQLTFJM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H13BrClNO2S2/c16-10-5-6-15(12(17)9-10)22(19,20)18-13-7-8-21-14-4-2-1-3-11(13)14/h1-6,9,13,18H,7-8H2/t13-/m0/s1.
What are the key properties of 4-bromo-2-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]benzenesulfonamide?
4-bromo-2-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]benzenesulfonamide has a molecular weight of 418.77 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]benzenesulfonamide is sourced from PubChem (CID 25483882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).