N-[[(4S)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]methyl]-2-methylpropane-1-sulfonamide

C13H21NO4S — CID 164637057

IUPACN-[[(4S)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]methyl]-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)NC[C@]1(O)CCCc2occc21
InChIInChI=1S/C13H21NO4S/c1-10(2)8-19(16,17)14-9-13(15)6-3-4-12-11(13)5-7-18-12/h5,7,10,14-15H,3-4,6,8-9H2,1-2H3/t13-/m1/s1
InChIKeyVVBVZQKOWQRCDR-CYBMUJFWSA-N
MW287.38 g/mol
LogP1.38
Rot. Bonds5

About N-[[(4S)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]methyl]-2-methylpropane-1-sulfonamide

N-[[(4S)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]methyl]-2-methylpropane-1-sulfonamide (PubChem CID 164637057) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is N-[[(4S)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]methyl]-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[[(4S)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]methyl]-2-methylpropane-1-sulfonamide
PubChem CID164637057
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC NameN-[[(4S)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]methyl]-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)NC[C@]1(O)CCCc2occc21
InChIInChI=1S/C13H21NO4S/c1-10(2)8-19(16,17)14-9-13(15)6-3-4-12-11(13)5-7-18-12/h5,7,10,14-15H,3-4,6,8-9H2,1-2H3/t13-/m1/s1
InChIKeyVVBVZQKOWQRCDR-CYBMUJFWSA-N
XLogP1.38
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[(4S)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]methyl]-2-methylpropane-1-sulfonamide with MolForge

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Related Compounds

5-chloro-N-[(4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl)methyl]thiophene-2-sulfonamide
CID 134161161
4-(3-ethylsulfonylpropyl)-6,7-dihydro-5H-1-benzofuran-4-ol
CID 113315337
N-[(4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl)methyl]cyclopentanecarboxamide
CID 134160415
N-[(4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl)methyl]furan-2-carboxamide
CID 134161530
N-[(4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl)methyl]-4-methylthiadiazole-5-carboxamide
CID 134160606
4-butan-2-yl-6,7-dihydro-5H-1-benzofuran-4-ol
CID 115466987
N'-[(4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl)methyl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 134161806
4-(cyclohexylmethyl)-6,7-dihydro-5H-1-benzofuran-4-ol
CID 115466959
4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-6,7-dihydro-5H-1-benzofuran-4-ol
CID 138989085
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2-methylpropane-1-sulfonamide
CID 65121924
4-(2-thiophen-3-ylethyl)-6,7-dihydro-5H-1-benzofuran-4-ol
CID 113315334
N-[[1-(aminomethyl)cyclopentyl]methyl]-2-methylpropane-1-sulfonamide
CID 115365877

Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]methyl]-2-methylpropane-1-sulfonamide?
The IUPAC name of N-[[(4S)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]methyl]-2-methylpropane-1-sulfonamide (CID 164637057) is N-[[(4S)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]methyl]-2-methylpropane-1-sulfonamide.
What is the SMILES notation for N-[[(4S)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]methyl]-2-methylpropane-1-sulfonamide?
The canonical SMILES for N-[[(4S)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]methyl]-2-methylpropane-1-sulfonamide is CC(C)CS(=O)(=O)NC[C@]1(O)CCCc2occc21.
What is the InChIKey of N-[[(4S)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]methyl]-2-methylpropane-1-sulfonamide?
The InChIKey is VVBVZQKOWQRCDR-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-10(2)8-19(16,17)14-9-13(15)6-3-4-12-11(13)5-7-18-12/h5,7,10,14-15H,3-4,6,8-9H2,1-2H3/t13-/m1/s1.
What are the key properties of N-[[(4S)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]methyl]-2-methylpropane-1-sulfonamide?
N-[[(4S)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]methyl]-2-methylpropane-1-sulfonamide has a molecular weight of 287.38 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]methyl]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 164637057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).