4-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]butanamide

C23H20N2O3S2 — CID 18585740

IUPAC4-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]butanamide
SMILESO=C(CCCS(=O)(=O)c1ccccc1)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C23H20N2O3S2/c26-22(14-7-15-30(27,28)19-10-2-1-3-11-19)24-18-9-6-8-17(16-18)23-25-20-12-4-5-13-21(20)29-23/h1-6,8-13,16H,7,14-15H2,(H,24,26)
InChIKeyORUIPBDSJFTEQW-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.16
Rot. Bonds7

About 4-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]butanamide

4-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]butanamide (PubChem CID 18585740) has the molecular formula C23H20N2O3S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]butanamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]butanamide
PubChem CID18585740
Molecular FormulaC23H20N2O3S2
Molecular Weight436.56 g/mol
Exact Mass436.09
IUPAC Name4-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]butanamide
SMILESO=C(CCCS(=O)(=O)c1ccccc1)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C23H20N2O3S2/c26-22(14-7-15-30(27,28)19-10-2-1-3-11-19)24-18-9-6-8-17(16-18)23-25-20-12-4-5-13-21(20)29-23/h1-6,8-13,16H,7,14-15H2,(H,24,26)
InChIKeyORUIPBDSJFTEQW-UHFFFAOYSA-N
XLogP5.16
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 16799530
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78837215
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(4-fluorophenyl)sulfonylbutanamide
CID 18585984
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-naphthalen-2-ylacetamide
CID 16849367
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylbutanamide
CID 2216354
S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate
CID 16949140
4-(benzenesulfonyl)-N-(3-chlorophenyl)butanamide
CID 41273157
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 135732201
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-[[benzyl(methyl)carbamoyl]amino]propanamide
CID 56581863
3-(benzenesulfonamido)-N-[4-(1,3-benzothiazol-2-yl)phenyl]propanamide
CID 112764595
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-[(2R)-5-oxopyrrolidin-2-yl]propanamide
CID 92627494
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)sulfonylbutanamide
CID 18586047

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]butanamide?
The IUPAC name of 4-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]butanamide (CID 18585740) is 4-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]butanamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]butanamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]butanamide is O=C(CCCS(=O)(=O)c1ccccc1)Nc1cccc(-c2nc3ccccc3s2)c1.
What is the InChIKey of 4-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]butanamide?
The InChIKey is ORUIPBDSJFTEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S2/c26-22(14-7-15-30(27,28)19-10-2-1-3-11-19)24-18-9-6-8-17(16-18)23-25-20-12-4-5-13-21(20)29-23/h1-6,8-13,16H,7,14-15H2,(H,24,26).
What are the key properties of 4-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]butanamide?
4-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]butanamide has a molecular weight of 436.56 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]butanamide is sourced from PubChem (CID 18585740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).