4-chloro-N-[[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide

C17H14ClN3O2S2 — CID 71763783

IUPAC4-chloro-N-[[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1nnc(/C=C/c2ccccc2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3O2S2/c18-14-7-9-15(10-8-14)25(22,23)19-12-17-21-20-16(24-17)11-6-13-4-2-1-3-5-13/h1-11,19H,12H2/b11-6+
InChIKeyRWHNOTOAQRRACX-IZZDOVSWSA-N
MW391.91 g/mol
LogP3.84
Rot. Bonds6

About 4-chloro-N-[[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide

4-chloro-N-[[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide (PubChem CID 71763783) has the molecular formula C17H14ClN3O2S2 and a molecular weight of 391.91 g/mol. Its IUPAC name is 4-chloro-N-[[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide
PubChem CID71763783
Molecular FormulaC17H14ClN3O2S2
Molecular Weight391.91 g/mol
Exact Mass391.02
IUPAC Name4-chloro-N-[[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1nnc(/C=C/c2ccccc2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3O2S2/c18-14-7-9-15(10-8-14)25(22,23)19-12-17-21-20-16(24-17)11-6-13-4-2-1-3-5-13/h1-11,19H,12H2/b11-6+
InChIKeyRWHNOTOAQRRACX-IZZDOVSWSA-N
XLogP3.84
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.91
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfonamide
CID 110870210
N-[[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-4-methylbenzenesulfonamide
CID 102500654
4-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfonamide
CID 110870208
4-chloro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 110440454
4-chloro-N-[(2-chlorophenyl)methyl]benzenesulfonamide
CID 2492101
N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-methylbenzenesulfonamide
CID 24755429
N-(1,3-benzoxazol-2-ylmethyl)-4-chlorobenzenesulfonamide
CID 110711714
4-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 19577912
4-chloro-N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzenesulfonamide
CID 73167916
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzenesulfonamide
CID 110319836
N-(2-amino-2-methylpropyl)-4-chlorobenzenesulfonamide;hydrochloride
CID 119988011
N-benzyl-2-chloro-5-(4-chlorophenyl)sulfonylbenzenesulfonamide
CID 1355651

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide (CID 71763783) is 4-chloro-N-[[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide is O=S(=O)(NCc1nnc(/C=C/c2ccccc2)s1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide?
The InChIKey is RWHNOTOAQRRACX-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H14ClN3O2S2/c18-14-7-9-15(10-8-14)25(22,23)19-12-17-21-20-16(24-17)11-6-13-4-2-1-3-5-13/h1-11,19H,12H2/b11-6+.
What are the key properties of 4-chloro-N-[[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide?
4-chloro-N-[[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide has a molecular weight of 391.91 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 71763783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).