N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-propylbenzenesulfonamide

C22H19ClN2O2S2 — CID 46392507

IUPACN-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1
InChIInChI=1S/C22H19ClN2O2S2/c1-2-5-15-8-11-17(12-9-15)29(26,27)25-16-10-13-18(19(23)14-16)22-24-20-6-3-4-7-21(20)28-22/h3-4,6-14,25H,2,5H2,1H3
InChIKeyUKEXAUOIJZAHLO-UHFFFAOYSA-N
MW442.99 g/mol
LogP6.37
Rot. Bonds6

About N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-propylbenzenesulfonamide

N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-propylbenzenesulfonamide (PubChem CID 46392507) has the molecular formula C22H19ClN2O2S2 and a molecular weight of 442.99 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-propylbenzenesulfonamide
PubChem CID46392507
Molecular FormulaC22H19ClN2O2S2
Molecular Weight442.99 g/mol
Exact Mass442.06
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1
InChIInChI=1S/C22H19ClN2O2S2/c1-2-5-15-8-11-17(12-9-15)29(26,27)25-16-10-13-18(19(23)14-16)22-24-20-6-3-4-7-21(20)28-22/h3-4,6-14,25H,2,5H2,1H3
InChIKeyUKEXAUOIJZAHLO-UHFFFAOYSA-N
XLogP6.37
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.99
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-chloro-4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 46392568
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-cyanobenzenesulfonamide
CID 46392537
N-(2-methyl-1,3-benzothiazol-6-yl)-4-propylbenzenesulfonamide
CID 59018198
N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 46392543
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide
CID 1255601
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-chlorobenzenesulfonamide
CID 7938840
4-chloro-N-(4-propylphenyl)benzenesulfonamide
CID 167013208
5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-2-ethylbenzoic acid
CID 58937065
N-[3-chloro-4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 46392562
N-(4-ethylphenyl)-4-propylbenzenesulfonamide
CID 22773839
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]benzenesulfonamide
CID 8004145
N-(2-methyl-1,3-benzoxazol-6-yl)-4-propylbenzenesulfonamide
CID 59018250

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-propylbenzenesulfonamide (CID 46392507) is N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-propylbenzenesulfonamide?
The InChIKey is UKEXAUOIJZAHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2S2/c1-2-5-15-8-11-17(12-9-15)29(26,27)25-16-10-13-18(19(23)14-16)22-24-20-6-3-4-7-21(20)28-22/h3-4,6-14,25H,2,5H2,1H3.
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-propylbenzenesulfonamide?
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-propylbenzenesulfonamide has a molecular weight of 442.99 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 46392507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).