2,5-dichloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide

C13H12Cl2N2O2S2 — CID 1078750

IUPAC2,5-dichloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nc2c(s1)CCCC2)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H12Cl2N2O2S2/c14-8-5-6-9(15)12(7-8)21(18,19)17-13-16-10-3-1-2-4-11(10)20-13/h5-7H,1-4H2,(H,16,17)
InChIKeyLQKIBZVWVVCXQD-UHFFFAOYSA-N
MW363.29 g/mol
LogP4.13
Rot. Bonds3

About 2,5-dichloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide

2,5-dichloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide (PubChem CID 1078750) has the molecular formula C13H12Cl2N2O2S2 and a molecular weight of 363.29 g/mol. Its IUPAC name is 2,5-dichloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
PubChem CID1078750
Molecular FormulaC13H12Cl2N2O2S2
Molecular Weight363.29 g/mol
Exact Mass361.97
IUPAC Name2,5-dichloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nc2c(s1)CCCC2)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H12Cl2N2O2S2/c14-8-5-6-9(15)12(7-8)21(18,19)17-13-16-10-3-1-2-4-11(10)20-13/h5-7H,1-4H2,(H,16,17)
InChIKeyLQKIBZVWVVCXQD-UHFFFAOYSA-N
XLogP4.13
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide (CID 1078750) is 2,5-dichloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nc2c(s1)CCCC2)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide?
The InChIKey is LQKIBZVWVVCXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2S2/c14-8-5-6-9(15)12(7-8)21(18,19)17-13-16-10-3-1-2-4-11(10)20-13/h5-7H,1-4H2,(H,16,17).
What are the key properties of 2,5-dichloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide?
2,5-dichloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide has a molecular weight of 363.29 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 1078750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).