N-[[4-(benzenesulfonyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-carboxamide;N-[[4-[2,4-bis(trifluoromethyl)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide

C43H30F6N6O6S3 — CID 88919834

IUPACN-[[4-(benzenesulfonyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-carboxamide;N-[[4-[2,4-bis(trifluoromethyl)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cc2ccncc2s1.O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1nc2ccncc2[nH]1
InChIInChI=1S/C23H14F6N2O3S2.C20H16N4O3S/c24-22(25,26)15-3-6-20(17(10-15)23(27,28)29)36(33,34)16-4-1-13(2-5-16)11-31-21(32)18-9-14-7-8-30-12-19(14)35-18;25-20(19-23-17-10-11-21-13-18(17)24-19)22-12-14-6-8-16(9-7-14)28(26,27)15-4-2-1-3-5-15/h1-10,12H,11H2,(H,31,32);1-11,13H,12H2,(H,22,25)(H,23,24)
InChIKeyZZTSZZLACWXWLG-UHFFFAOYSA-N
MW936.94 g/mol
LogP8.82
Rot. Bonds10

About N-[[4-(benzenesulfonyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-carboxamide;N-[[4-[2,4-bis(trifluoromethyl)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide

N-[[4-(benzenesulfonyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-carboxamide;N-[[4-[2,4-bis(trifluoromethyl)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide (PubChem CID 88919834) has the molecular formula C43H30F6N6O6S3 and a molecular weight of 936.94 g/mol. Its IUPAC name is N-[[4-(benzenesulfonyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-carboxamide;N-[[4-[2,4-bis(trifluoromethyl)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(benzenesulfonyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-carboxamide;N-[[4-[2,4-bis(trifluoromethyl)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide
PubChem CID88919834
Molecular FormulaC43H30F6N6O6S3
Molecular Weight936.94 g/mol
Exact Mass936.13
IUPAC NameN-[[4-(benzenesulfonyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-carboxamide;N-[[4-[2,4-bis(trifluoromethyl)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cc2ccncc2s1.O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1nc2ccncc2[nH]1
InChIInChI=1S/C23H14F6N2O3S2.C20H16N4O3S/c24-22(25,26)15-3-6-20(17(10-15)23(27,28)29)36(33,34)16-4-1-13(2-5-16)11-31-21(32)18-9-14-7-8-30-12-19(14)35-18;25-20(19-23-17-10-11-21-13-18(17)24-19)22-12-14-6-8-16(9-7-14)28(26,27)15-4-2-1-3-5-15/h1-10,12H,11H2,(H,31,32);1-11,13H,12H2,(H,22,25)(H,23,24)
InChIKeyZZTSZZLACWXWLG-UHFFFAOYSA-N
XLogP8.82
TPSA180.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.94
LogP ≤ 58.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzenesulfonyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-carboxamide;N-[[4-[2,4-bis(trifluoromethyl)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-[[4-(benzenesulfonyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-carboxamide;N-[[4-[2,4-bis(trifluoromethyl)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide (CID 88919834) is N-[[4-(benzenesulfonyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-carboxamide;N-[[4-[2,4-bis(trifluoromethyl)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[[4-(benzenesulfonyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-carboxamide;N-[[4-[2,4-bis(trifluoromethyl)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-[[4-(benzenesulfonyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-carboxamide;N-[[4-[2,4-bis(trifluoromethyl)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide is O=C(NCc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cc2ccncc2s1.O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1nc2ccncc2[nH]1.
What is the InChIKey of N-[[4-(benzenesulfonyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-carboxamide;N-[[4-[2,4-bis(trifluoromethyl)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide?
The InChIKey is ZZTSZZLACWXWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6N2O3S2.C20H16N4O3S/c24-22(25,26)15-3-6-20(17(10-15)23(27,28)29)36(33,34)16-4-1-13(2-5-16)11-31-21(32)18-9-14-7-8-30-12-19(14)35-18;25-20(19-23-17-10-11-21-13-18(17)24-19)22-12-14-6-8-16(9-7-14)28(26,27)15-4-2-1-3-5-15/h1-10,12H,11H2,(H,31,32);1-11,13H,12H2,(H,22,25)(H,23,24).
What are the key properties of N-[[4-(benzenesulfonyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-carboxamide;N-[[4-[2,4-bis(trifluoromethyl)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide?
N-[[4-(benzenesulfonyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-carboxamide;N-[[4-[2,4-bis(trifluoromethyl)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide has a molecular weight of 936.94 g/mol, XLogP of 8.82, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzenesulfonyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-carboxamide;N-[[4-[2,4-bis(trifluoromethyl)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 88919834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).