N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-[cyclohexyl(methyl)sulfamoyl]benzamide

C27H27N3O4S2 — CID 135754088

IUPACN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-[cyclohexyl(methyl)sulfamoyl]benzamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)cc1
InChIInChI=1S/C27H27N3O4S2/c1-30(20-7-3-2-4-8-20)36(33,34)21-14-11-18(12-15-21)26(32)28-19-13-16-22(24(31)17-19)27-29-23-9-5-6-10-25(23)35-27/h5-6,9-17,20,31H,2-4,7-8H2,1H3,(H,28,32)
InChIKeyPDPGPQVPULUTII-UHFFFAOYSA-N
MW521.66 g/mol
LogP5.87
Rot. Bonds6

About N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-[cyclohexyl(methyl)sulfamoyl]benzamide

N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-[cyclohexyl(methyl)sulfamoyl]benzamide (PubChem CID 135754088) has the molecular formula C27H27N3O4S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-[cyclohexyl(methyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-[cyclohexyl(methyl)sulfamoyl]benzamide
PubChem CID135754088
Molecular FormulaC27H27N3O4S2
Molecular Weight521.66 g/mol
Exact Mass521.14
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-[cyclohexyl(methyl)sulfamoyl]benzamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)cc1
InChIInChI=1S/C27H27N3O4S2/c1-30(20-7-3-2-4-8-20)36(33,34)21-14-11-18(12-15-21)26(32)28-19-13-16-22(24(31)17-19)27-29-23-9-5-6-10-25(23)35-27/h5-6,9-17,20,31H,2-4,7-8H2,1H3,(H,28,32)
InChIKeyPDPGPQVPULUTII-UHFFFAOYSA-N
XLogP5.87
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-[cyclopentyl(methyl)sulfamoyl]benzamide
CID 16831200
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
CID 136629450
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
CID 1104009
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide
CID 2756593
4-[cyclopentyl(methyl)sulfamoyl]-N-phenylbenzamide
CID 7656046
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 4245331
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4-dimethoxybenzamide
CID 1363526
4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(methanesulfonamido)phenyl]benzamide
CID 43057657
4-[cyclopentyl(methyl)sulfamoyl]-N-(4-fluorophenyl)benzamide
CID 7656086
3-chloro-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide
CID 1263674
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4,5-trimethoxybenzamide
CID 1364682
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide
CID 135732210

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-[cyclohexyl(methyl)sulfamoyl]benzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-[cyclohexyl(methyl)sulfamoyl]benzamide (CID 135754088) is N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-[cyclohexyl(methyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-[cyclohexyl(methyl)sulfamoyl]benzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-[cyclohexyl(methyl)sulfamoyl]benzamide is CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-[cyclohexyl(methyl)sulfamoyl]benzamide?
The InChIKey is PDPGPQVPULUTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S2/c1-30(20-7-3-2-4-8-20)36(33,34)21-14-11-18(12-15-21)26(32)28-19-13-16-22(24(31)17-19)27-29-23-9-5-6-10-25(23)35-27/h5-6,9-17,20,31H,2-4,7-8H2,1H3,(H,28,32).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-[cyclohexyl(methyl)sulfamoyl]benzamide?
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-[cyclohexyl(methyl)sulfamoyl]benzamide has a molecular weight of 521.66 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-[cyclohexyl(methyl)sulfamoyl]benzamide is sourced from PubChem (CID 135754088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).