4-(4-chlorophenyl)sulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butanamide

C22H19ClN2O3S2 — CID 25407615

IUPAC4-(4-chlorophenyl)sulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butanamide
SMILESCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(Cl)cc2)sc2ccc3ccccc3c21
InChIInChI=1S/C22H19ClN2O3S2/c1-25-21-18-6-3-2-5-15(18)8-13-19(21)29-22(25)24-20(26)7-4-14-30(27,28)17-11-9-16(23)10-12-17/h2-3,5-6,8-13H,4,7,14H2,1H3/b24-22-
InChIKeyRGTWWHPHMLLANH-GYHWCHFESA-N
MW458.99 g/mol
LogP4.73
Rot. Bonds5

About 4-(4-chlorophenyl)sulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butanamide

4-(4-chlorophenyl)sulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butanamide (PubChem CID 25407615) has the molecular formula C22H19ClN2O3S2 and a molecular weight of 458.99 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butanamide
PubChem CID25407615
Molecular FormulaC22H19ClN2O3S2
Molecular Weight458.99 g/mol
Exact Mass458.05
IUPAC Name4-(4-chlorophenyl)sulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butanamide
SMILESCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(Cl)cc2)sc2ccc3ccccc3c21
InChIInChI=1S/C22H19ClN2O3S2/c1-25-21-18-6-3-2-5-15(18)8-13-19(21)29-22(25)24-20(26)7-4-14-30(27,28)17-11-9-16(23)10-12-17/h2-3,5-6,8-13H,4,7,14H2,1H3/b24-22-
InChIKeyRGTWWHPHMLLANH-GYHWCHFESA-N
XLogP4.73
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzenesulfonyl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)propanamide
CID 7153851
4-(4-chlorophenyl)sulfonyl-N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407651
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-chlorophenyl)sulfonylbutanamide
CID 25407765
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41087357
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41087476
4-(benzenesulfonyl)-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)butanamide
CID 25406798
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41087472
4-(4-chlorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407614
4-(4-chlorophenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407737
4-(benzenesulfonyl)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087126
4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25406819
3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40951686

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butanamide (CID 25407615) is 4-(4-chlorophenyl)sulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butanamide is Cn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(Cl)cc2)sc2ccc3ccccc3c21.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butanamide?
The InChIKey is RGTWWHPHMLLANH-GYHWCHFESA-N. The full InChI is InChI=1S/C22H19ClN2O3S2/c1-25-21-18-6-3-2-5-15(18)8-13-19(21)29-22(25)24-20(26)7-4-14-30(27,28)17-11-9-16(23)10-12-17/h2-3,5-6,8-13H,4,7,14H2,1H3/b24-22-.
What are the key properties of 4-(4-chlorophenyl)sulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butanamide?
4-(4-chlorophenyl)sulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butanamide has a molecular weight of 458.99 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 25407615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).