N'-[6-[5-[(3,4-dichlorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide

C42H30Cl2F2N8O6S4 — CID 91137197

IUPACN'-[6-[5-[(3,4-dichlorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide
SMILESCN(c1cncc(-c2ccc3nc(NC(=O)CCC(=O)Nc4nc5ccc(-c6cncc(N(C)S(=O)(=O)c7ccc(Cl)c(Cl)c7)c6)cc5s4)sc3c2)c1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C42H30Cl2F2N8O6S4/c1-53(63(57,58)29-5-7-31(43)32(44)17-29)27-13-25(19-47-21-27)23-3-9-35-37(15-23)61-41(49-35)51-39(55)11-12-40(56)52-42-50-36-10-4-24(16-38(36)62-42)26-14-28(22-48-20-26)54(2)64(59,60)30-6-8-33(45)34(46)18-30/h3-10,13-22H,11-12H2,1-2H3,(H,49,51,55)(H,50,52,56)
InChIKeyMSIOQRXTPRLQRM-UHFFFAOYSA-N
MW979.92 g/mol
LogP9.62
Rot. Bonds13

About N'-[6-[5-[(3,4-dichlorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide

N'-[6-[5-[(3,4-dichlorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide (PubChem CID 91137197) has the molecular formula C42H30Cl2F2N8O6S4 and a molecular weight of 979.92 g/mol. Its IUPAC name is N'-[6-[5-[(3,4-dichlorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide.

Molecular Properties

Compound NameN'-[6-[5-[(3,4-dichlorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide
PubChem CID91137197
Molecular FormulaC42H30Cl2F2N8O6S4
Molecular Weight979.92 g/mol
Exact Mass978.05
IUPAC NameN'-[6-[5-[(3,4-dichlorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide
SMILESCN(c1cncc(-c2ccc3nc(NC(=O)CCC(=O)Nc4nc5ccc(-c6cncc(N(C)S(=O)(=O)c7ccc(Cl)c(Cl)c7)c6)cc5s4)sc3c2)c1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C42H30Cl2F2N8O6S4/c1-53(63(57,58)29-5-7-31(43)32(44)17-29)27-13-25(19-47-21-27)23-3-9-35-37(15-23)61-41(49-35)51-39(55)11-12-40(56)52-42-50-36-10-4-24(16-38(36)62-42)26-14-28(22-48-20-26)54(2)64(59,60)30-6-8-33(45)34(46)18-30/h3-10,13-22H,11-12H2,1-2H3,(H,49,51,55)(H,50,52,56)
InChIKeyMSIOQRXTPRLQRM-UHFFFAOYSA-N
XLogP9.62
TPSA184.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.92
LogP ≤ 59.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N'-[6-[5-[(3,4-dichlorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide with MolForge

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Related Compounds

N-[6-[6-Chloro-5-[[(4-fluorophenyl)sulfonyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 50990924
N-[6-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 44623107
n-(6-(6-Chloro-5-(3-(trifluoromethyl)phenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51354879
n-(6-(6-Chloro-5-(4-(trifluoromethyl)phenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51354880
n-(6-(6-Chloro-5-(3-chlorophenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51354882
N-(6-(6-chloro-5-(4-chlorophenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51354883
n-(6-(5-(3-Tert-butylphenylsulfonamido)-6-chloropyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51355171
N-(6-(6-Chloro-5-(4-tert-butylphenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51355172
N-[6-[6-chloro-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 51354878
N-[6-[6-chloro-5-[(2-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 51354881
N-[6-[6-chloro-5-[(2-fluorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 51355173
n-(6-(6-Chloro-5-(3-fluorophenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51355174

Frequently Asked Questions

What is the IUPAC name of N'-[6-[5-[(3,4-dichlorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide?
The IUPAC name of N'-[6-[5-[(3,4-dichlorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide (CID 91137197) is N'-[6-[5-[(3,4-dichlorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide.
What is the SMILES notation for N'-[6-[5-[(3,4-dichlorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide?
The canonical SMILES for N'-[6-[5-[(3,4-dichlorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide is CN(c1cncc(-c2ccc3nc(NC(=O)CCC(=O)Nc4nc5ccc(-c6cncc(N(C)S(=O)(=O)c7ccc(Cl)c(Cl)c7)c6)cc5s4)sc3c2)c1)S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N'-[6-[5-[(3,4-dichlorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide?
The InChIKey is MSIOQRXTPRLQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30Cl2F2N8O6S4/c1-53(63(57,58)29-5-7-31(43)32(44)17-29)27-13-25(19-47-21-27)23-3-9-35-37(15-23)61-41(49-35)51-39(55)11-12-40(56)52-42-50-36-10-4-24(16-38(36)62-42)26-14-28(22-48-20-26)54(2)64(59,60)30-6-8-33(45)34(46)18-30/h3-10,13-22H,11-12H2,1-2H3,(H,49,51,55)(H,50,52,56).
What are the key properties of N'-[6-[5-[(3,4-dichlorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide?
N'-[6-[5-[(3,4-dichlorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide has a molecular weight of 979.92 g/mol, XLogP of 9.62, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[5-[(3,4-dichlorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide is sourced from PubChem (CID 91137197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).