2-[5-[2-chloro-3-[[2-(1-methylimidazol-2-yl)-3H-benzimidazol-5-yl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)-3H-benzimidazole-5-sulfonamide

C33H23ClFN9O4S3 — CID 123722969

IUPAC2-[5-[2-chloro-3-[[2-(1-methylimidazol-2-yl)-3H-benzimidazol-5-yl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)-3H-benzimidazole-5-sulfonamide
SMILESCn1ccnc1-c1nc2ccc(S(=O)(=O)Nc3cccc(-c4cnc(-c5nc6ccc(S(=O)(=O)Nc7ccccc7F)cc6[nH]5)s4)c3Cl)cc2[nH]1
InChIInChI=1S/C33H23ClFN9O4S3/c1-44-14-13-36-32(44)30-38-23-11-9-19(15-26(23)40-30)51(47,48)43-25-8-4-5-20(29(25)34)28-17-37-33(49-28)31-39-24-12-10-18(16-27(24)41-31)50(45,46)42-22-7-3-2-6-21(22)35/h2-17,42-43H,1H3,(H,38,40)(H,39,41)
InChIKeyCNRRARXSESBUGQ-UHFFFAOYSA-N
MW760.26 g/mol
LogP7.02
Rot. Bonds9

About 2-[5-[2-chloro-3-[[2-(1-methylimidazol-2-yl)-3H-benzimidazol-5-yl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)-3H-benzimidazole-5-sulfonamide

2-[5-[2-chloro-3-[[2-(1-methylimidazol-2-yl)-3H-benzimidazol-5-yl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)-3H-benzimidazole-5-sulfonamide (PubChem CID 123722969) has the molecular formula C33H23ClFN9O4S3 and a molecular weight of 760.26 g/mol. Its IUPAC name is 2-[5-[2-chloro-3-[[2-(1-methylimidazol-2-yl)-3H-benzimidazol-5-yl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[5-[2-chloro-3-[[2-(1-methylimidazol-2-yl)-3H-benzimidazol-5-yl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)-3H-benzimidazole-5-sulfonamide
PubChem CID123722969
Molecular FormulaC33H23ClFN9O4S3
Molecular Weight760.26 g/mol
Exact Mass759.07
IUPAC Name2-[5-[2-chloro-3-[[2-(1-methylimidazol-2-yl)-3H-benzimidazol-5-yl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)-3H-benzimidazole-5-sulfonamide
SMILESCn1ccnc1-c1nc2ccc(S(=O)(=O)Nc3cccc(-c4cnc(-c5nc6ccc(S(=O)(=O)Nc7ccccc7F)cc6[nH]5)s4)c3Cl)cc2[nH]1
InChIInChI=1S/C33H23ClFN9O4S3/c1-44-14-13-36-32(44)30-38-23-11-9-19(15-26(23)40-30)51(47,48)43-25-8-4-5-20(29(25)34)28-17-37-33(49-28)31-39-24-12-10-18(16-27(24)41-31)50(45,46)42-22-7-3-2-6-21(22)35/h2-17,42-43H,1H3,(H,38,40)(H,39,41)
InChIKeyCNRRARXSESBUGQ-UHFFFAOYSA-N
XLogP7.02
TPSA180.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.26
LogP ≤ 57.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(2-fluorophenyl)-2-[6-[2-fluoro-3-[(2-thiophen-3-yl-3H-benzimidazol-5-yl)sulfonylamino]phenyl]pyrazin-2-yl]-3H-benzimidazole-5-sulfonamide
CID 123389283
N-(2-chlorophenyl)-2-[5-[2,4-difluoro-3-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]phenyl]-1H-imidazol-2-yl]-3H-benzimidazole-5-sulfonamide
CID 123769441
N-(2-chlorophenyl)-2-[6-[2-fluoro-3-[methyl-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]amino]phenyl]-2-pyridinyl]-N-methyl-3H-benzimidazole-5-sulfonamide
CID 123941386
2-[6-[(2-chlorophenyl)methylsulfonyl]-1H-benzimidazol-2-yl]-1,3-thiazole
CID 52935143
2-chloro-N-[[2-(1-methylimidazol-2-yl)-3H-benzimidazol-5-yl]sulfanyl]aniline;2-fluoro-N-[[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]sulfanyl]aniline
CID 144127606
N-(2-chlorophenyl)-2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-sulfonamide;2-cyclopenta-1,4-dien-1-yl-N-(2,4-difluorophenyl)-3H-benzimidazole-5-sulfonamide;2-cyclopenta-1,4-dien-1-yl-N-(2-fluorophenyl)-3H-benzimidazole-5-sulfonamide;N-(2-fluorophenyl)-2-pyridin-2-yl-3H-benzimidazole-5-sulfonamide;N-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)-3H-benzimidazole-5-sulfonamide
CID 158166828
2-(2-chloro-3H-benzimidazol-5-yl)-1,3-thiazole;2-chloro-6-methylsulfonyl-1H-benzimidazole;5-chloro-1-phenyltetrazole
CID 158336930
2-[6-[(2-chlorophenyl)methylsulfonyl]-1H-benzimidazol-2-yl]-1,3-thiazole;6-[(2-chlorophenyl)methylsulfonyl]-2-(3-fluoro-5-methyl-2-pyridinyl)-1H-benzimidazole;6-[(2-chlorophenyl)methylsulfonyl]-2-(3-fluoro-2-pyridinyl)-1H-benzimidazole;bis(6-[(2-chlorophenyl)methylsulfonyl]-2-(6-methyl-2-pyridinyl)-1H-benzimidazole);6-[(2-chlorophenyl)methylsulfonyl]-2-(3H-pyrrol-5-yl)-1H-benzimidazole;6-[(2,6-difluorophenyl)methylsulfonyl]-2-pyridin-2-yl-1H-benzimidazole;2-pyridin-2-yl-6-[(2,4,5-trifluorophenyl)methylsulfonyl]-1H-benzimidazole
CID 160767407

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-chloro-3-[[2-(1-methylimidazol-2-yl)-3H-benzimidazol-5-yl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)-3H-benzimidazole-5-sulfonamide?
The IUPAC name of 2-[5-[2-chloro-3-[[2-(1-methylimidazol-2-yl)-3H-benzimidazol-5-yl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)-3H-benzimidazole-5-sulfonamide (CID 123722969) is 2-[5-[2-chloro-3-[[2-(1-methylimidazol-2-yl)-3H-benzimidazol-5-yl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[5-[2-chloro-3-[[2-(1-methylimidazol-2-yl)-3H-benzimidazol-5-yl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for 2-[5-[2-chloro-3-[[2-(1-methylimidazol-2-yl)-3H-benzimidazol-5-yl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)-3H-benzimidazole-5-sulfonamide is Cn1ccnc1-c1nc2ccc(S(=O)(=O)Nc3cccc(-c4cnc(-c5nc6ccc(S(=O)(=O)Nc7ccccc7F)cc6[nH]5)s4)c3Cl)cc2[nH]1.
What is the InChIKey of 2-[5-[2-chloro-3-[[2-(1-methylimidazol-2-yl)-3H-benzimidazol-5-yl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)-3H-benzimidazole-5-sulfonamide?
The InChIKey is CNRRARXSESBUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23ClFN9O4S3/c1-44-14-13-36-32(44)30-38-23-11-9-19(15-26(23)40-30)51(47,48)43-25-8-4-5-20(29(25)34)28-17-37-33(49-28)31-39-24-12-10-18(16-27(24)41-31)50(45,46)42-22-7-3-2-6-21(22)35/h2-17,42-43H,1H3,(H,38,40)(H,39,41).
What are the key properties of 2-[5-[2-chloro-3-[[2-(1-methylimidazol-2-yl)-3H-benzimidazol-5-yl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)-3H-benzimidazole-5-sulfonamide?
2-[5-[2-chloro-3-[[2-(1-methylimidazol-2-yl)-3H-benzimidazol-5-yl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)-3H-benzimidazole-5-sulfonamide has a molecular weight of 760.26 g/mol, XLogP of 7.02, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-chloro-3-[[2-(1-methylimidazol-2-yl)-3H-benzimidazol-5-yl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 123722969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).