N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide

C27H21N3O3S2 — CID 3992916

IUPACN-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C27H21N3O3S2/c1-18-14-16-19(17-15-18)35(32,33)30-23-11-5-2-8-20(23)26(31)28-22-10-4-3-9-21(22)27-29-24-12-6-7-13-25(24)34-27/h2-17,30H,1H3,(H,28,31)
InChIKeyYNSHKGWIBZYEMK-UHFFFAOYSA-N
MW499.62 g/mol
LogP6.32
Rot. Bonds6

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

N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 3992916) has the molecular formula C27H21N3O3S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID3992916
Molecular FormulaC27H21N3O3S2
Molecular Weight499.62 g/mol
Exact Mass499.10
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C27H21N3O3S2/c1-18-14-16-19(17-15-18)35(32,33)30-23-11-5-2-8-20(23)26(31)28-22-10-4-3-9-21(22)27-29-24-12-6-7-13-25(24)34-27/h2-17,30H,1H3,(H,28,31)
InChIKeyYNSHKGWIBZYEMK-UHFFFAOYSA-N
XLogP6.32
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-chlorophenyl)sulfonylamino]benzamide
CID 121041109
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 25040510
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methylbenzenesulfonamide
CID 23613647
N-[2-(1,3-benzoxazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 25045980
2-(benzenesulfonamido)-N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]benzamide
CID 16874544
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121041363
2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 45006642
ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 5123894
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 45029639
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4549252
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121040865
N-(4-iodophenyl)-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 126385456

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide (CID 3992916) is N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is YNSHKGWIBZYEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O3S2/c1-18-14-16-19(17-15-18)35(32,33)30-23-11-5-2-8-20(23)26(31)28-22-10-4-3-9-21(22)27-29-24-12-6-7-13-25(24)34-27/h2-17,30H,1H3,(H,28,31).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide?
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 499.62 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 3992916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).