N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-2-fluoro-6-(propan-2-ylamino)benzenesulfonamide

C20H24FN3O4S — CID 155244970

IUPACN-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-2-fluoro-6-(propan-2-ylamino)benzenesulfonamide
SMILESCC(C)Nc1cccc(F)c1S(=O)(=O)NC(O)c1cc2ccc(N(C)C)cc2o1
InChIInChI=1S/C20H24FN3O4S/c1-12(2)22-16-7-5-6-15(21)19(16)29(26,27)23-20(25)18-10-13-8-9-14(24(3)4)11-17(13)28-18/h5-12,20,22-23,25H,1-4H3
InChIKeyCCMBGLWAKGNTDV-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.43
Rot. Bonds7

About N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-2-fluoro-6-(propan-2-ylamino)benzenesulfonamide

N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-2-fluoro-6-(propan-2-ylamino)benzenesulfonamide (PubChem CID 155244970) has the molecular formula C20H24FN3O4S and a molecular weight of 421.49 g/mol. Its IUPAC name is N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-2-fluoro-6-(propan-2-ylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-2-fluoro-6-(propan-2-ylamino)benzenesulfonamide
PubChem CID155244970
Molecular FormulaC20H24FN3O4S
Molecular Weight421.49 g/mol
Exact Mass421.15
IUPAC NameN-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-2-fluoro-6-(propan-2-ylamino)benzenesulfonamide
SMILESCC(C)Nc1cccc(F)c1S(=O)(=O)NC(O)c1cc2ccc(N(C)C)cc2o1
InChIInChI=1S/C20H24FN3O4S/c1-12(2)22-16-7-5-6-15(21)19(16)29(26,27)23-20(25)18-10-13-8-9-14(24(3)4)11-17(13)28-18/h5-12,20,22-23,25H,1-4H3
InChIKeyCCMBGLWAKGNTDV-UHFFFAOYSA-N
XLogP3.43
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-5-(hydroxymethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 155244957
N-[2-cyclobutyloxy-6-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-6-(dimethylamino)-1-benzofuran-2-carboxamide
CID 155234318
N-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-yl]-hydroxymethyl]-2-(ethylamino)benzenesulfonamide
CID 167018359
2,6-difluoro-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 79027694
7-(dimethylamino)-2-oxochromene-3-carbonyl fluoride
CID 14729871
N-(2-cyclobutyloxy-6-fluorophenyl)sulfinyl-6-(dimethylamino)-1-benzofuran-2-carboxamide
CID 170110737
6-(dimethylamino)-N-(2-methoxyphenyl)sulfonyl-1-benzofuran-2-carboxamide
CID 155244905
methyl (2R)-2-[(2,6-difluorophenyl)sulfonylamino]propanoate
CID 113257628
N-[2-fluoro-6-(propan-2-ylamino)phenyl]morpholine-4-sulfonamide
CID 136518921
N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-6-(dimethylamino)-1-benzofuran-2-carboxamide
CID 155234376
7-(dimethylamino)-3-phenylchromen-2-one
CID 10611726
methyl 2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoate
CID 25039001

Frequently Asked Questions

What is the IUPAC name of N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-2-fluoro-6-(propan-2-ylamino)benzenesulfonamide?
The IUPAC name of N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-2-fluoro-6-(propan-2-ylamino)benzenesulfonamide (CID 155244970) is N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-2-fluoro-6-(propan-2-ylamino)benzenesulfonamide.
What is the SMILES notation for N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-2-fluoro-6-(propan-2-ylamino)benzenesulfonamide?
The canonical SMILES for N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-2-fluoro-6-(propan-2-ylamino)benzenesulfonamide is CC(C)Nc1cccc(F)c1S(=O)(=O)NC(O)c1cc2ccc(N(C)C)cc2o1.
What is the InChIKey of N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-2-fluoro-6-(propan-2-ylamino)benzenesulfonamide?
The InChIKey is CCMBGLWAKGNTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O4S/c1-12(2)22-16-7-5-6-15(21)19(16)29(26,27)23-20(25)18-10-13-8-9-14(24(3)4)11-17(13)28-18/h5-12,20,22-23,25H,1-4H3.
What are the key properties of N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-2-fluoro-6-(propan-2-ylamino)benzenesulfonamide?
N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-2-fluoro-6-(propan-2-ylamino)benzenesulfonamide has a molecular weight of 421.49 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-2-fluoro-6-(propan-2-ylamino)benzenesulfonamide is sourced from PubChem (CID 155244970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).