N-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide

C29H37N3O6S — CID 58393277

IUPACN-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)N(C)Cc3ccc(CN4CCC(O)C4)cc3)co2)c(C)c1
InChIInChI=1S/C29H37N3O6S/c1-20-12-26(37-5)13-21(2)28(20)39(35,36)31(4)18-27-14-24(19-38-27)29(34)30(3)15-22-6-8-23(9-7-22)16-32-11-10-25(33)17-32/h6-9,12-14,19,25,33H,10-11,15-18H2,1-5H3
InChIKeyFSHNEVQQDGBMGT-UHFFFAOYSA-N
MW555.70 g/mol
LogP3.56
Rot. Bonds10

About N-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide

N-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide (PubChem CID 58393277) has the molecular formula C29H37N3O6S and a molecular weight of 555.70 g/mol. Its IUPAC name is N-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide
PubChem CID58393277
Molecular FormulaC29H37N3O6S
Molecular Weight555.70 g/mol
Exact Mass555.24
IUPAC NameN-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)N(C)Cc3ccc(CN4CCC(O)C4)cc3)co2)c(C)c1
InChIInChI=1S/C29H37N3O6S/c1-20-12-26(37-5)13-21(2)28(20)39(35,36)31(4)18-27-14-24(19-38-27)29(34)30(3)15-22-6-8-23(9-7-22)16-32-11-10-25(33)17-32/h6-9,12-14,19,25,33H,10-11,15-18H2,1-5H3
InChIKeyFSHNEVQQDGBMGT-UHFFFAOYSA-N
XLogP3.56
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.70
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide?
The IUPAC name of N-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide (CID 58393277) is N-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide.
What is the SMILES notation for N-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide?
The canonical SMILES for N-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide is COc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)N(C)Cc3ccc(CN4CCC(O)C4)cc3)co2)c(C)c1.
What is the InChIKey of N-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide?
The InChIKey is FSHNEVQQDGBMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O6S/c1-20-12-26(37-5)13-21(2)28(20)39(35,36)31(4)18-27-14-24(19-38-27)29(34)30(3)15-22-6-8-23(9-7-22)16-32-11-10-25(33)17-32/h6-9,12-14,19,25,33H,10-11,15-18H2,1-5H3.
What are the key properties of N-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide?
N-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide has a molecular weight of 555.70 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide is sourced from PubChem (CID 58393277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).