(3S)-5-bromo-N-[2-[(S)-methylsulfinyl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide

C12H14BrNO3S — CID 97245943

IUPAC(3S)-5-bromo-N-[2-[(S)-methylsulfinyl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESC[S@](=O)CCNC(=O)[C@@H]1COc2ccc(Br)cc21
InChIInChI=1S/C12H14BrNO3S/c1-18(16)5-4-14-12(15)10-7-17-11-3-2-8(13)6-9(10)11/h2-3,6,10H,4-5,7H2,1H3,(H,14,15)/t10-,18+/m1/s1
InChIKeySSOQZZWFKDJROA-MGNBDDOMSA-N
MW332.22 g/mol
LogP1.42
Rot. Bonds4

About (3S)-5-bromo-N-[2-[(S)-methylsulfinyl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide

(3S)-5-bromo-N-[2-[(S)-methylsulfinyl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 97245943) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is (3S)-5-bromo-N-[2-[(S)-methylsulfinyl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name(3S)-5-bromo-N-[2-[(S)-methylsulfinyl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID97245943
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name(3S)-5-bromo-N-[2-[(S)-methylsulfinyl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESC[S@](=O)CCNC(=O)[C@@H]1COc2ccc(Br)cc21
InChIInChI=1S/C12H14BrNO3S/c1-18(16)5-4-14-12(15)10-7-17-11-3-2-8(13)6-9(10)11/h2-3,6,10H,4-5,7H2,1H3,(H,14,15)/t10-,18+/m1/s1
InChIKeySSOQZZWFKDJROA-MGNBDDOMSA-N
XLogP1.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]butanoic acid
CID 120513418
7-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]heptanoic acid
CID 120524046
2-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 120533307
2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methylpentanoic acid
CID 120516067
1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 120530483
2-[2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]phenyl]acetic acid
CID 167786782
(NE)-N-[1-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]ethylidene]hydroxylamine
CID 98288279
2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methoxybutanoic acid
CID 120702310
6-bromo-N-(2-methylsulfinylethyl)naphthalene-2-carboxamide
CID 113278435
3-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid
CID 120535300
(3S)-5-bromo-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 124614699
6-bromo-N-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 166240756

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-N-[2-[(S)-methylsulfinyl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of (3S)-5-bromo-N-[2-[(S)-methylsulfinyl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide (CID 97245943) is (3S)-5-bromo-N-[2-[(S)-methylsulfinyl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for (3S)-5-bromo-N-[2-[(S)-methylsulfinyl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for (3S)-5-bromo-N-[2-[(S)-methylsulfinyl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide is C[S@](=O)CCNC(=O)[C@@H]1COc2ccc(Br)cc21.
What is the InChIKey of (3S)-5-bromo-N-[2-[(S)-methylsulfinyl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is SSOQZZWFKDJROA-MGNBDDOMSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-18(16)5-4-14-12(15)10-7-17-11-3-2-8(13)6-9(10)11/h2-3,6,10H,4-5,7H2,1H3,(H,14,15)/t10-,18+/m1/s1.
What are the key properties of (3S)-5-bromo-N-[2-[(S)-methylsulfinyl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
(3S)-5-bromo-N-[2-[(S)-methylsulfinyl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 332.22 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-N-[2-[(S)-methylsulfinyl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 97245943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).