4-(benzenesulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)butanamide

C19H18N2O5S2 — CID 18585764

IUPAC4-(benzenesulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)butanamide
SMILESO=C(CCCS(=O)(=O)c1ccccc1)Nc1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C19H18N2O5S2/c22-18(7-4-10-28(23,24)13-5-2-1-3-6-13)21-19-20-14-11-15-16(12-17(14)27-19)26-9-8-25-15/h1-3,5-6,11-12H,4,7-10H2,(H,20,21,22)
InChIKeyXMPSXZLXELEUIY-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.26
Rot. Bonds6

About 4-(benzenesulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)butanamide

4-(benzenesulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)butanamide (PubChem CID 18585764) has the molecular formula C19H18N2O5S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)butanamide
PubChem CID18585764
Molecular FormulaC19H18N2O5S2
Molecular Weight418.50 g/mol
Exact Mass418.07
IUPAC Name4-(benzenesulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)butanamide
SMILESO=C(CCCS(=O)(=O)c1ccccc1)Nc1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C19H18N2O5S2/c22-18(7-4-10-28(23,24)13-5-2-1-3-6-13)21-19-20-14-11-15-16(12-17(14)27-19)26-9-8-25-15/h1-3,5-6,11-12H,4,7-10H2,(H,20,21,22)
InChIKeyXMPSXZLXELEUIY-UHFFFAOYSA-N
XLogP3.26
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41274562
4-(benzenesulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide
CID 16823694
N,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide
CID 43989385
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylsulfanylbutanamide
CID 41085947
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)pentanamide
CID 7202944
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-oxobutanamide
CID 56564610
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenylsulfanylpropanamide
CID 7203054
4-(benzenesulfonyl)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide
CID 16823704
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 55368552
3-(benzenesulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 6484634
2-(4-bromophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide
CID 42146333
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 16563427

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)butanamide?
The IUPAC name of 4-(benzenesulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)butanamide (CID 18585764) is 4-(benzenesulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)butanamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)butanamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)butanamide is O=C(CCCS(=O)(=O)c1ccccc1)Nc1nc2cc3c(cc2s1)OCCO3.
What is the InChIKey of 4-(benzenesulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)butanamide?
The InChIKey is XMPSXZLXELEUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S2/c22-18(7-4-10-28(23,24)13-5-2-1-3-6-13)21-19-20-14-11-15-16(12-17(14)27-19)26-9-8-25-15/h1-3,5-6,11-12H,4,7-10H2,(H,20,21,22).
What are the key properties of 4-(benzenesulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)butanamide?
4-(benzenesulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)butanamide has a molecular weight of 418.50 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)butanamide is sourced from PubChem (CID 18585764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).