4-(1,3-benzoxazol-2-yl)-N-benzyl-N-(5-chloro-1,3-benzothiazol-2-yl)benzenesulfonamide

C27H18ClN3O3S2 — CID 57161130

IUPAC4-(1,3-benzoxazol-2-yl)-N-benzyl-N-(5-chloro-1,3-benzothiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(-c2nc3ccccc3o2)cc1)N(Cc1ccccc1)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C27H18ClN3O3S2/c28-20-12-15-25-23(16-20)30-27(35-25)31(17-18-6-2-1-3-7-18)36(32,33)21-13-10-19(11-14-21)26-29-22-8-4-5-9-24(22)34-26/h1-16H,17H2
InChIKeyNEYFFYQVIRILKO-UHFFFAOYSA-N
MW532.05 g/mol
LogP7.15
Rot. Bonds6

About 4-(1,3-benzoxazol-2-yl)-N-benzyl-N-(5-chloro-1,3-benzothiazol-2-yl)benzenesulfonamide

4-(1,3-benzoxazol-2-yl)-N-benzyl-N-(5-chloro-1,3-benzothiazol-2-yl)benzenesulfonamide (PubChem CID 57161130) has the molecular formula C27H18ClN3O3S2 and a molecular weight of 532.05 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-yl)-N-benzyl-N-(5-chloro-1,3-benzothiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-yl)-N-benzyl-N-(5-chloro-1,3-benzothiazol-2-yl)benzenesulfonamide
PubChem CID57161130
Molecular FormulaC27H18ClN3O3S2
Molecular Weight532.05 g/mol
Exact Mass531.05
IUPAC Name4-(1,3-benzoxazol-2-yl)-N-benzyl-N-(5-chloro-1,3-benzothiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(-c2nc3ccccc3o2)cc1)N(Cc1ccccc1)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C27H18ClN3O3S2/c28-20-12-15-25-23(16-20)30-27(35-25)31(17-18-6-2-1-3-7-18)36(32,33)21-13-10-19(11-14-21)26-29-22-8-4-5-9-24(22)34-26/h1-16H,17H2
InChIKeyNEYFFYQVIRILKO-UHFFFAOYSA-N
XLogP7.15
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.05
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-benzyl-N-(5-chloro-1,3-benzothiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-benzyl-N-(5-chloro-1,3-benzothiazol-2-yl)benzenesulfonamide (CID 57161130) is 4-(1,3-benzoxazol-2-yl)-N-benzyl-N-(5-chloro-1,3-benzothiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(1,3-benzoxazol-2-yl)-N-benzyl-N-(5-chloro-1,3-benzothiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(1,3-benzoxazol-2-yl)-N-benzyl-N-(5-chloro-1,3-benzothiazol-2-yl)benzenesulfonamide is O=S(=O)(c1ccc(-c2nc3ccccc3o2)cc1)N(Cc1ccccc1)c1nc2cc(Cl)ccc2s1.
What is the InChIKey of 4-(1,3-benzoxazol-2-yl)-N-benzyl-N-(5-chloro-1,3-benzothiazol-2-yl)benzenesulfonamide?
The InChIKey is NEYFFYQVIRILKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN3O3S2/c28-20-12-15-25-23(16-20)30-27(35-25)31(17-18-6-2-1-3-7-18)36(32,33)21-13-10-19(11-14-21)26-29-22-8-4-5-9-24(22)34-26/h1-16H,17H2.
What are the key properties of 4-(1,3-benzoxazol-2-yl)-N-benzyl-N-(5-chloro-1,3-benzothiazol-2-yl)benzenesulfonamide?
4-(1,3-benzoxazol-2-yl)-N-benzyl-N-(5-chloro-1,3-benzothiazol-2-yl)benzenesulfonamide has a molecular weight of 532.05 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-yl)-N-benzyl-N-(5-chloro-1,3-benzothiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 57161130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).