N-benzyl-N,3-dimethyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide

C22H24N2O4S — CID 3241037

IUPACN-benzyl-N,3-dimethyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(C)Cc2ccccc2)oc2ccc(S(=O)(=O)N3CCCC3)cc12
InChIInChI=1S/C22H24N2O4S/c1-16-19-14-18(29(26,27)24-12-6-7-13-24)10-11-20(19)28-21(16)22(25)23(2)15-17-8-4-3-5-9-17/h3-5,8-11,14H,6-7,12-13,15H2,1-2H3
InChIKeyPDTSLVFLOQNGHA-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.80
Rot. Bonds5

About N-benzyl-N,3-dimethyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide

N-benzyl-N,3-dimethyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide (PubChem CID 3241037) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is N-benzyl-N,3-dimethyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N,3-dimethyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
PubChem CID3241037
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC NameN-benzyl-N,3-dimethyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(C)Cc2ccccc2)oc2ccc(S(=O)(=O)N3CCCC3)cc12
InChIInChI=1S/C22H24N2O4S/c1-16-19-14-18(29(26,27)24-12-6-7-13-24)10-11-20(19)28-21(16)22(25)23(2)15-17-8-4-3-5-9-17/h3-5,8-11,14H,6-7,12-13,15H2,1-2H3
InChIKeyPDTSLVFLOQNGHA-UHFFFAOYSA-N
XLogP3.80
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N,3-dimethyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-benzyl-N,3-dimethyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide (CID 3241037) is N-benzyl-N,3-dimethyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-benzyl-N,3-dimethyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-benzyl-N,3-dimethyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)N(C)Cc2ccccc2)oc2ccc(S(=O)(=O)N3CCCC3)cc12.
What is the InChIKey of N-benzyl-N,3-dimethyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide?
The InChIKey is PDTSLVFLOQNGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-16-19-14-18(29(26,27)24-12-6-7-13-24)10-11-20(19)28-21(16)22(25)23(2)15-17-8-4-3-5-9-17/h3-5,8-11,14H,6-7,12-13,15H2,1-2H3.
What are the key properties of N-benzyl-N,3-dimethyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide?
N-benzyl-N,3-dimethyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N,3-dimethyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 3241037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).