5-chloro-1-(3-propan-2-ylsulfonylpropyl)-3H-2,1-benzothiazole 2,2-dioxide

C13H18ClNO4S2 — CID 167954778

IUPAC5-chloro-1-(3-propan-2-ylsulfonylpropyl)-3H-2,1-benzothiazole 2,2-dioxide
SMILESCC(C)S(=O)(=O)CCCN1c2ccc(Cl)cc2CS1(=O)=O
InChIInChI=1S/C13H18ClNO4S2/c1-10(2)20(16,17)7-3-6-15-13-5-4-12(14)8-11(13)9-21(15,18)19/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyVOBOAPJVHPBLBA-UHFFFAOYSA-N
MW351.88 g/mol
LogP2.20
Rot. Bonds5

About 5-chloro-1-(3-propan-2-ylsulfonylpropyl)-3H-2,1-benzothiazole 2,2-dioxide

5-chloro-1-(3-propan-2-ylsulfonylpropyl)-3H-2,1-benzothiazole 2,2-dioxide (PubChem CID 167954778) has the molecular formula C13H18ClNO4S2 and a molecular weight of 351.88 g/mol. Its IUPAC name is 5-chloro-1-(3-propan-2-ylsulfonylpropyl)-3H-2,1-benzothiazole 2,2-dioxide.

Molecular Properties

Compound Name5-chloro-1-(3-propan-2-ylsulfonylpropyl)-3H-2,1-benzothiazole 2,2-dioxide
PubChem CID167954778
Molecular FormulaC13H18ClNO4S2
Molecular Weight351.88 g/mol
Exact Mass351.04
IUPAC Name5-chloro-1-(3-propan-2-ylsulfonylpropyl)-3H-2,1-benzothiazole 2,2-dioxide
SMILESCC(C)S(=O)(=O)CCCN1c2ccc(Cl)cc2CS1(=O)=O
InChIInChI=1S/C13H18ClNO4S2/c1-10(2)20(16,17)7-3-6-15-13-5-4-12(14)8-11(13)9-21(15,18)19/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyVOBOAPJVHPBLBA-UHFFFAOYSA-N
XLogP2.20
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Chloro-1-(trifluoromethylsulfonyl)-2,3-dihydroindole
CID 135059404
5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole 2,2-dioxide
CID 164668078
1-[(4-Chlorobenzyl)sulfonyl]indoline
CID 2231421
4-[(5-Chloro-2,3-dihydroindol-1-yl)methyl]-1,1-dioxothian-4-ol
CID 128364672
(3S)-3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonylmethyl]thiane 1,1-dioxide
CID 164629369
(4aR,7aR)-6-(4-chloro-3-fluorophenyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole 1,1-dioxide
CID 176551664
N-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)methanesulfonamide
CID 4301298
5-Chloro-2-ethenyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 11652887
N-[4-chloro-2-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine
CID 43095996
4-chloro-N-(3-ethylsulfonylpropyl)-2-(trifluoromethyl)aniline
CID 65093778
N-(2-tert-butylsulfonylethyl)-4-chloro-2-(trifluoromethyl)aniline
CID 106723007
4-chloro-N-(2-propylsulfonylethyl)-2-(trifluoromethyl)aniline
CID 106723008

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3-propan-2-ylsulfonylpropyl)-3H-2,1-benzothiazole 2,2-dioxide?
The IUPAC name of 5-chloro-1-(3-propan-2-ylsulfonylpropyl)-3H-2,1-benzothiazole 2,2-dioxide (CID 167954778) is 5-chloro-1-(3-propan-2-ylsulfonylpropyl)-3H-2,1-benzothiazole 2,2-dioxide.
What is the SMILES notation for 5-chloro-1-(3-propan-2-ylsulfonylpropyl)-3H-2,1-benzothiazole 2,2-dioxide?
The canonical SMILES for 5-chloro-1-(3-propan-2-ylsulfonylpropyl)-3H-2,1-benzothiazole 2,2-dioxide is CC(C)S(=O)(=O)CCCN1c2ccc(Cl)cc2CS1(=O)=O.
What is the InChIKey of 5-chloro-1-(3-propan-2-ylsulfonylpropyl)-3H-2,1-benzothiazole 2,2-dioxide?
The InChIKey is VOBOAPJVHPBLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S2/c1-10(2)20(16,17)7-3-6-15-13-5-4-12(14)8-11(13)9-21(15,18)19/h4-5,8,10H,3,6-7,9H2,1-2H3.
What are the key properties of 5-chloro-1-(3-propan-2-ylsulfonylpropyl)-3H-2,1-benzothiazole 2,2-dioxide?
5-chloro-1-(3-propan-2-ylsulfonylpropyl)-3H-2,1-benzothiazole 2,2-dioxide has a molecular weight of 351.88 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3-propan-2-ylsulfonylpropyl)-3H-2,1-benzothiazole 2,2-dioxide is sourced from PubChem (CID 167954778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).