N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide

C23H21ClN2O2S2 — CID 46392543

IUPACN-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide
SMILESCc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(C(C)C)cc4)cc3Cl)sc2c1
InChIInChI=1S/C23H21ClN2O2S2/c1-14(2)16-5-8-18(9-6-16)30(27,28)26-17-7-10-19(20(24)13-17)23-25-21-11-4-15(3)12-22(21)29-23/h4-14,26H,1-3H3
InChIKeyBPMASBAIWZOBME-UHFFFAOYSA-N
MW457.02 g/mol
LogP6.85
Rot. Bonds5

About N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide

N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 46392543) has the molecular formula C23H21ClN2O2S2 and a molecular weight of 457.02 g/mol. Its IUPAC name is N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID46392543
Molecular FormulaC23H21ClN2O2S2
Molecular Weight457.02 g/mol
Exact Mass456.07
IUPAC NameN-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide
SMILESCc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(C(C)C)cc4)cc3Cl)sc2c1
InChIInChI=1S/C23H21ClN2O2S2/c1-14(2)16-5-8-18(9-6-16)30(27,28)26-17-7-10-19(20(24)13-17)23-25-21-11-4-15(3)12-22(21)29-23/h4-14,26H,1-3H3
InChIKeyBPMASBAIWZOBME-UHFFFAOYSA-N
XLogP6.85
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.02
LogP ≤ 56.85
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-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-fluoro-2-methylbenzenesulfonamide
CID 46392544
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-propylbenzenesulfonamide
CID 46392507
N-[3-chloro-4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 46392562
4-acetyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 46392649
N-[3-chloro-4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-5-fluoro-2-methylbenzenesulfonamide
CID 46392575
2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 142682269
3,4-dimethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 2821932
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 46392642
N-[3-chloro-4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1H-imidazole-5-sulfonamide
CID 50835429
4-[(4-chlorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 121045055
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-cyanobenzenesulfonamide
CID 46392537

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide (CID 46392543) is N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide is Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(C(C)C)cc4)cc3Cl)sc2c1.
What is the InChIKey of N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is BPMASBAIWZOBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O2S2/c1-14(2)16-5-8-18(9-6-16)30(27,28)26-17-7-10-19(20(24)13-17)23-25-21-11-4-15(3)12-22(21)29-23/h4-14,26H,1-3H3.
What are the key properties of N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide?
N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 457.02 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 46392543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).