5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]furan-3-carboxamide

C30H34N4O5S — CID 58392981

IUPAC5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]furan-3-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)NCc3ccc(CNCc4ccncc4)cc3)co2)c(C)c1
InChIInChI=1S/C30H34N4O5S/c1-21-13-27(38-4)14-22(2)29(21)40(36,37)34(3)19-28-15-26(20-39-28)30(35)33-18-24-7-5-23(6-8-24)16-32-17-25-9-11-31-12-10-25/h5-15,20,32H,16-19H2,1-4H3,(H,33,35)
InChIKeyVYNCDMSIVXWVOZ-UHFFFAOYSA-N
MW562.69 g/mol
LogP4.34
Rot. Bonds12

About 5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]furan-3-carboxamide

5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]furan-3-carboxamide (PubChem CID 58392981) has the molecular formula C30H34N4O5S and a molecular weight of 562.69 g/mol. Its IUPAC name is 5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]furan-3-carboxamide.

Molecular Properties

Compound Name5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]furan-3-carboxamide
PubChem CID58392981
Molecular FormulaC30H34N4O5S
Molecular Weight562.69 g/mol
Exact Mass562.22
IUPAC Name5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]furan-3-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)NCc3ccc(CNCc4ccncc4)cc3)co2)c(C)c1
InChIInChI=1S/C30H34N4O5S/c1-21-13-27(38-4)14-22(2)29(21)40(36,37)34(3)19-28-15-26(20-39-28)30(35)33-18-24-7-5-23(6-8-24)16-32-17-25-9-11-31-12-10-25/h5-15,20,32H,16-19H2,1-4H3,(H,33,35)
InChIKeyVYNCDMSIVXWVOZ-UHFFFAOYSA-N
XLogP4.34
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.69
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide
CID 58393285
N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide
CID 58393103
5-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide
CID 123840592
N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide
CID 46175898
2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 46176159
1-[[4-[[[5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carbonyl]-methylamino]methyl]phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide
CID 58393307
N-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide
CID 58393277
3-amino-5-methoxy-N-(pyridin-4-ylmethyl)benzamide
CID 81089949
N-[(3-acetyl-1,2-oxazol-5-yl)methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 143943354
3-methoxy-4-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 23530638
3,5-dimethoxy-N-[2-[methylsulfonyl(pyridin-4-ylmethyl)amino]ethyl]benzamide
CID 113067425
ethyl 5-[[cyclobutyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]furan-3-carboxylate
CID 58393424

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]furan-3-carboxamide?
The IUPAC name of 5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]furan-3-carboxamide (CID 58392981) is 5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]furan-3-carboxamide.
What is the SMILES notation for 5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]furan-3-carboxamide?
The canonical SMILES for 5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]furan-3-carboxamide is COc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)NCc3ccc(CNCc4ccncc4)cc3)co2)c(C)c1.
What is the InChIKey of 5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]furan-3-carboxamide?
The InChIKey is VYNCDMSIVXWVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O5S/c1-21-13-27(38-4)14-22(2)29(21)40(36,37)34(3)19-28-15-26(20-39-28)30(35)33-18-24-7-5-23(6-8-24)16-32-17-25-9-11-31-12-10-25/h5-15,20,32H,16-19H2,1-4H3,(H,33,35).
What are the key properties of 5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]furan-3-carboxamide?
5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]furan-3-carboxamide has a molecular weight of 562.69 g/mol, XLogP of 4.34, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]furan-3-carboxamide is sourced from PubChem (CID 58392981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).