(2S)-N-(6-tert-butylpyridazin-3-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide

C17H21N3O3S — CID 99793673

IUPAC(2S)-N-(6-tert-butylpyridazin-3-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESC[C@H]1Cc2cc(S(=O)(=O)Nc3ccc(C(C)(C)C)nn3)ccc2O1
InChIInChI=1S/C17H21N3O3S/c1-11-9-12-10-13(5-6-14(12)23-11)24(21,22)20-16-8-7-15(18-19-16)17(2,3)4/h5-8,10-11H,9H2,1-4H3,(H,19,20)/t11-/m0/s1
InChIKeyKZIMTYJLLRKDMW-NSHDSACASA-N
MW347.44 g/mol
LogP2.90
Rot. Bonds3

About (2S)-N-(6-tert-butylpyridazin-3-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide

(2S)-N-(6-tert-butylpyridazin-3-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide (PubChem CID 99793673) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (2S)-N-(6-tert-butylpyridazin-3-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound Name(2S)-N-(6-tert-butylpyridazin-3-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
PubChem CID99793673
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(2S)-N-(6-tert-butylpyridazin-3-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESC[C@H]1Cc2cc(S(=O)(=O)Nc3ccc(C(C)(C)C)nn3)ccc2O1
InChIInChI=1S/C17H21N3O3S/c1-11-9-12-10-13(5-6-14(12)23-11)24(21,22)20-16-8-7-15(18-19-16)17(2,3)4/h5-8,10-11H,9H2,1-4H3,(H,19,20)/t11-/m0/s1
InChIKeyKZIMTYJLLRKDMW-NSHDSACASA-N
XLogP2.90
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 97220391
N-(4-cyano-6-methyl-2-pyridinyl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 126839623
(2S)-N-(1-amino-2-methylpropan-2-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 99603521
2-methyl-2,3-dihydro-1-benzofuran-5-sulfonyl fluoride
CID 165460112
N-[3,5-bis(hydroxymethyl)phenyl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 126823942
(2R)-N-[(1S,2R)-2-(aminomethyl)cyclopentyl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 97325780
2-methyl-N-[2-(methylamino)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 119973166
N-(4-aminocyclohexyl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 75430990
N-(2-cyclopropyl-1,3-benzoxazol-6-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 127424138
2-methyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 166375430
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 119967986
N-(2-amino-2-cyclopropylethyl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 120582443

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-tert-butylpyridazin-3-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
The IUPAC name of (2S)-N-(6-tert-butylpyridazin-3-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide (CID 99793673) is (2S)-N-(6-tert-butylpyridazin-3-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide.
What is the SMILES notation for (2S)-N-(6-tert-butylpyridazin-3-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
The canonical SMILES for (2S)-N-(6-tert-butylpyridazin-3-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide is C[C@H]1Cc2cc(S(=O)(=O)Nc3ccc(C(C)(C)C)nn3)ccc2O1.
What is the InChIKey of (2S)-N-(6-tert-butylpyridazin-3-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
The InChIKey is KZIMTYJLLRKDMW-NSHDSACASA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-9-12-10-13(5-6-14(12)23-11)24(21,22)20-16-8-7-15(18-19-16)17(2,3)4/h5-8,10-11H,9H2,1-4H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-N-(6-tert-butylpyridazin-3-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
(2S)-N-(6-tert-butylpyridazin-3-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide has a molecular weight of 347.44 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-tert-butylpyridazin-3-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 99793673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).