4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide

C26H25N3O3S2 — CID 5008940

IUPAC4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C26H25N3O3S2/c30-25(19-12-14-22(15-13-19)34(31,32)29-16-5-1-2-6-17-29)27-21-9-7-8-20(18-21)26-28-23-10-3-4-11-24(23)33-26/h3-4,7-15,18H,1-2,5-6,16-17H2,(H,27,30)
InChIKeyPREIFDZNMUKTDK-UHFFFAOYSA-N
MW491.64 g/mol
LogP5.78
Rot. Bonds5

About 4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide

4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide (PubChem CID 5008940) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide
PubChem CID5008940
Molecular FormulaC26H25N3O3S2
Molecular Weight491.64 g/mol
Exact Mass491.13
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C26H25N3O3S2/c30-25(19-12-14-22(15-13-19)34(31,32)29-16-5-1-2-6-17-29)27-21-9-7-8-20(18-21)26-28-23-10-3-4-11-24(23)33-26/h3-4,7-15,18H,1-2,5-6,16-17H2,(H,27,30)
InChIKeyPREIFDZNMUKTDK-UHFFFAOYSA-N
XLogP5.78
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 16644145
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4549252
1-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide
CID 16828948
2-(3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazole
CID 2130217
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 34313277
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1332672
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2421576
N-[3-(1-methyl-6-oxopyridazin-3-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 18588470
4-(azepan-1-ylsulfonyl)-N-(3-hydroxyphenyl)benzamide
CID 992235
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 31527069
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 27604230

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide (CID 5008940) is 4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide is O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide?
The InChIKey is PREIFDZNMUKTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c30-25(19-12-14-22(15-13-19)34(31,32)29-16-5-1-2-6-17-29)27-21-9-7-8-20(18-21)26-28-23-10-3-4-11-24(23)33-26/h3-4,7-15,18H,1-2,5-6,16-17H2,(H,27,30).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide?
4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide has a molecular weight of 491.64 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 5008940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).