N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide

C30H39N3O5S — CID 58393285

IUPACN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)NCc3ccc(CN4CCCCCC4)cc3)co2)c(C)c1
InChIInChI=1S/C30H39N3O5S/c1-22-15-27(37-4)16-23(2)29(22)39(35,36)32(3)20-28-17-26(21-38-28)30(34)31-18-24-9-11-25(12-10-24)19-33-13-7-5-6-8-14-33/h9-12,15-17,21H,5-8,13-14,18-20H2,1-4H3,(H,31,34)
InChIKeyAIGKKRIXACNTNV-UHFFFAOYSA-N
MW553.73 g/mol
LogP5.03
Rot. Bonds10

About N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide

N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide (PubChem CID 58393285) has the molecular formula C30H39N3O5S and a molecular weight of 553.73 g/mol. Its IUPAC name is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide
PubChem CID58393285
Molecular FormulaC30H39N3O5S
Molecular Weight553.73 g/mol
Exact Mass553.26
IUPAC NameN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)NCc3ccc(CN4CCCCCC4)cc3)co2)c(C)c1
InChIInChI=1S/C30H39N3O5S/c1-22-15-27(37-4)16-23(2)29(22)39(35,36)32(3)20-28-17-26(21-38-28)30(34)31-18-24-9-11-25(12-10-24)19-33-13-7-5-6-8-14-33/h9-12,15-17,21H,5-8,13-14,18-20H2,1-4H3,(H,31,34)
InChIKeyAIGKKRIXACNTNV-UHFFFAOYSA-N
XLogP5.03
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.73
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide
CID 123840592
N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide
CID 58393103
2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 46176159
5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]furan-3-carboxamide
CID 58392981
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
4-methoxy-N,2,6-trimethyl-N-[[4-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide
CID 87358381
N-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide
CID 58393277
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 123345231
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
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide
CID 58393348
4-methyl-3-methylsulfonyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 47047969
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide?
The IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide (CID 58393285) is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide.
What is the SMILES notation for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide?
The canonical SMILES for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide is COc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)NCc3ccc(CN4CCCCCC4)cc3)co2)c(C)c1.
What is the InChIKey of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide?
The InChIKey is AIGKKRIXACNTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O5S/c1-22-15-27(37-4)16-23(2)29(22)39(35,36)32(3)20-28-17-26(21-38-28)30(34)31-18-24-9-11-25(12-10-24)19-33-13-7-5-6-8-14-33/h9-12,15-17,21H,5-8,13-14,18-20H2,1-4H3,(H,31,34).
What are the key properties of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide?
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide has a molecular weight of 553.73 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide is sourced from PubChem (CID 58393285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).