3-(4-chlorophenyl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide

C17H15ClN2O3S2 — CID 2446492

IUPAC3-(4-chlorophenyl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
SMILESCc1nc2ccc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C17H15ClN2O3S2/c1-11-19-15-7-4-13(10-16(15)24-11)20-17(21)8-9-25(22,23)14-5-2-12(18)3-6-14/h2-7,10H,8-9H2,1H3,(H,20,21)
InChIKeyMQCABGQIXONEED-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.06
Rot. Bonds5

About 3-(4-chlorophenyl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide

3-(4-chlorophenyl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide (PubChem CID 2446492) has the molecular formula C17H15ClN2O3S2 and a molecular weight of 394.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
PubChem CID2446492
Molecular FormulaC17H15ClN2O3S2
Molecular Weight394.91 g/mol
Exact Mass394.02
IUPAC Name3-(4-chlorophenyl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
SMILESCc1nc2ccc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C17H15ClN2O3S2/c1-11-19-15-7-4-13(10-16(15)24-11)20-17(21)8-9-25(22,23)14-5-2-12(18)3-6-14/h2-7,10H,8-9H2,1H3,(H,20,21)
InChIKeyMQCABGQIXONEED-UHFFFAOYSA-N
XLogP4.06
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide (CID 2446492) is 3-(4-chlorophenyl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide is Cc1nc2ccc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)cc2s1.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide?
The InChIKey is MQCABGQIXONEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S2/c1-11-19-15-7-4-13(10-16(15)24-11)20-17(21)8-9-25(22,23)14-5-2-12(18)3-6-14/h2-7,10H,8-9H2,1H3,(H,20,21).
What are the key properties of 3-(4-chlorophenyl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide?
3-(4-chlorophenyl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 394.91 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 2446492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).