N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2,2-dimethyl-5-sulfamoyl-3H-1-benzofuran-7-carboxamide

C23H29N3O4S — CID 139610410

IUPACN-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2,2-dimethyl-5-sulfamoyl-3H-1-benzofuran-7-carboxamide
SMILESCC1(C)Cc2cc(S(N)(=O)=O)cc(C(=O)NC[C@H]3CCCN3Cc3ccccc3)c2O1
InChIInChI=1S/C23H29N3O4S/c1-23(2)13-17-11-19(31(24,28)29)12-20(21(17)30-23)22(27)25-14-18-9-6-10-26(18)15-16-7-4-3-5-8-16/h3-5,7-8,11-12,18H,6,9-10,13-15H2,1-2H3,(H,25,27)(H2,24,28,29)/t18-/m1/s1
InChIKeyLQOOOPHABZXTCF-GOSISDBHSA-N
MW443.57 g/mol
LogP2.44
Rot. Bonds6

About N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2,2-dimethyl-5-sulfamoyl-3H-1-benzofuran-7-carboxamide

N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2,2-dimethyl-5-sulfamoyl-3H-1-benzofuran-7-carboxamide (PubChem CID 139610410) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2,2-dimethyl-5-sulfamoyl-3H-1-benzofuran-7-carboxamide.

Molecular Properties

Compound NameN-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2,2-dimethyl-5-sulfamoyl-3H-1-benzofuran-7-carboxamide
PubChem CID139610410
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2,2-dimethyl-5-sulfamoyl-3H-1-benzofuran-7-carboxamide
SMILESCC1(C)Cc2cc(S(N)(=O)=O)cc(C(=O)NC[C@H]3CCCN3Cc3ccccc3)c2O1
InChIInChI=1S/C23H29N3O4S/c1-23(2)13-17-11-19(31(24,28)29)12-20(21(17)30-23)22(27)25-14-18-9-6-10-26(18)15-16-7-4-3-5-8-16/h3-5,7-8,11-12,18H,6,9-10,13-15H2,1-2H3,(H,25,27)(H2,24,28,29)/t18-/m1/s1
InChIKeyLQOOOPHABZXTCF-GOSISDBHSA-N
XLogP2.44
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 139610407
5-amino-N-[(1-benzylpiperidin-2-yl)methyl]-2-methylbenzamide
CID 120645194
N-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 20544751
N-[(1-benzylpyrrolidin-2-yl)methyl]-6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 14517235
N-[(1-benzylpiperidin-2-yl)methyl]-2-methoxybenzamide
CID 47082197
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111583509
N-[(1-benzylpyrrolidin-2-yl)methyl]-5-(methanesulfonamido)-2-methoxy-4-methylbenzamide
CID 12849710
3-amino-N-[(1-benzylpyrrolidin-2-yl)methyl]butanamide
CID 119888709
N-[(1-benzylpyrrolidin-2-yl)methyl]-1-hydroxycyclopentane-1-carboxamide
CID 111336713
N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-4-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid
CID 67860314
2,3-dimethoxy-N-[[(2R)-1-propylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide
CID 172640676
2,3-dimethoxy-N-[[(2R)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide
CID 969473

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2,2-dimethyl-5-sulfamoyl-3H-1-benzofuran-7-carboxamide?
The IUPAC name of N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2,2-dimethyl-5-sulfamoyl-3H-1-benzofuran-7-carboxamide (CID 139610410) is N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2,2-dimethyl-5-sulfamoyl-3H-1-benzofuran-7-carboxamide.
What is the SMILES notation for N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2,2-dimethyl-5-sulfamoyl-3H-1-benzofuran-7-carboxamide?
The canonical SMILES for N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2,2-dimethyl-5-sulfamoyl-3H-1-benzofuran-7-carboxamide is CC1(C)Cc2cc(S(N)(=O)=O)cc(C(=O)NC[C@H]3CCCN3Cc3ccccc3)c2O1.
What is the InChIKey of N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2,2-dimethyl-5-sulfamoyl-3H-1-benzofuran-7-carboxamide?
The InChIKey is LQOOOPHABZXTCF-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-23(2)13-17-11-19(31(24,28)29)12-20(21(17)30-23)22(27)25-14-18-9-6-10-26(18)15-16-7-4-3-5-8-16/h3-5,7-8,11-12,18H,6,9-10,13-15H2,1-2H3,(H,25,27)(H2,24,28,29)/t18-/m1/s1.
What are the key properties of N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2,2-dimethyl-5-sulfamoyl-3H-1-benzofuran-7-carboxamide?
N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2,2-dimethyl-5-sulfamoyl-3H-1-benzofuran-7-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2,2-dimethyl-5-sulfamoyl-3H-1-benzofuran-7-carboxamide is sourced from PubChem (CID 139610410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).