N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide

C19H25N3O4S — CID 128996117

IUPACN-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESCCn1cc([C@H]2OCCC[C@@H]2NS(=O)(=O)c2ccc3c(c2)CC(C)O3)cn1
InChIInChI=1S/C19H25N3O4S/c1-3-22-12-15(11-20-22)19-17(5-4-8-25-19)21-27(23,24)16-6-7-18-14(10-16)9-13(2)26-18/h6-7,10-13,17,19,21H,3-5,8-9H2,1-2H3/t13?,17-,19+/m0/s1
InChIKeyHLRBNSZDYWHMNZ-ZJLLDPBHSA-N
MW391.49 g/mol
LogP2.42
Rot. Bonds5

About N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide

N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide (PubChem CID 128996117) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
PubChem CID128996117
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC NameN-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESCCn1cc([C@H]2OCCC[C@@H]2NS(=O)(=O)c2ccc3c(c2)CC(C)O3)cn1
InChIInChI=1S/C19H25N3O4S/c1-3-22-12-15(11-20-22)19-17(5-4-8-25-19)21-27(23,24)16-6-7-18-14(10-16)9-13(2)26-18/h6-7,10-13,17,19,21H,3-5,8-9H2,1-2H3/t13?,17-,19+/m0/s1
InChIKeyHLRBNSZDYWHMNZ-ZJLLDPBHSA-N
XLogP2.42
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
The IUPAC name of N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide (CID 128996117) is N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide.
What is the SMILES notation for N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
The canonical SMILES for N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide is CCn1cc([C@H]2OCCC[C@@H]2NS(=O)(=O)c2ccc3c(c2)CC(C)O3)cn1.
What is the InChIKey of N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
The InChIKey is HLRBNSZDYWHMNZ-ZJLLDPBHSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-3-22-12-15(11-20-22)19-17(5-4-8-25-19)21-27(23,24)16-6-7-18-14(10-16)9-13(2)26-18/h6-7,10-13,17,19,21H,3-5,8-9H2,1-2H3/t13?,17-,19+/m0/s1.
What are the key properties of N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide has a molecular weight of 391.49 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 128996117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).