1-(1,2-benzoxazol-3-yl)-N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)methanesulfonamide

C18H16N2O4S3 — CID 126852474

IUPAC1-(1,2-benzoxazol-3-yl)-N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)methanesulfonamide
SMILESO=S(=O)(Cc1noc2ccccc12)NCC(O)(c1ccsc1)c1cccs1
InChIInChI=1S/C18H16N2O4S3/c21-18(13-7-9-25-10-13,17-6-3-8-26-17)12-19-27(22,23)11-15-14-4-1-2-5-16(14)24-20-15/h1-10,19,21H,11-12H2
InChIKeyNAEFKBQAPQWIPH-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.31
Rot. Bonds7

About 1-(1,2-benzoxazol-3-yl)-N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)methanesulfonamide

1-(1,2-benzoxazol-3-yl)-N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)methanesulfonamide (PubChem CID 126852474) has the molecular formula C18H16N2O4S3 and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)methanesulfonamide.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)methanesulfonamide
PubChem CID126852474
Molecular FormulaC18H16N2O4S3
Molecular Weight420.54 g/mol
Exact Mass420.03
IUPAC Name1-(1,2-benzoxazol-3-yl)-N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)methanesulfonamide
SMILESO=S(=O)(Cc1noc2ccccc12)NCC(O)(c1ccsc1)c1cccs1
InChIInChI=1S/C18H16N2O4S3/c21-18(13-7-9-25-10-13,17-6-3-8-26-17)12-19-27(22,23)11-15-14-4-1-2-5-16(14)24-20-15/h1-10,19,21H,11-12H2
InChIKeyNAEFKBQAPQWIPH-UHFFFAOYSA-N
XLogP3.31
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,2-benzoxazol-3-yl)-N-[(2S)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]methanesulfonamide
CID 124760650
N-[(2R)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 124760232
N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 124760233
1-(3-fluorophenyl)-N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)methanesulfonamide
CID 121170190
(E)-N-[(2R)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]-2-phenylethenesulfonamide
CID 124878567
N-[(2R)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]naphthalene-1-carboxamide
CID 124760414
N-benzyl-N'-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)oxamide
CID 121170286
N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 121170241
1-(1,2-benzoxazol-3-yl)-N-(2-pyrazol-1-yl-2-thiophen-3-ylethyl)methanesulfonamide
CID 122161510
N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-nitrobenzenesulfonamide
CID 121170212
N-[(2R)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 124878214
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2R)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]acetamide
CID 124877781

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)methanesulfonamide?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)methanesulfonamide (CID 126852474) is 1-(1,2-benzoxazol-3-yl)-N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)methanesulfonamide.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)methanesulfonamide?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)methanesulfonamide is O=S(=O)(Cc1noc2ccccc12)NCC(O)(c1ccsc1)c1cccs1.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)methanesulfonamide?
The InChIKey is NAEFKBQAPQWIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S3/c21-18(13-7-9-25-10-13,17-6-3-8-26-17)12-19-27(22,23)11-15-14-4-1-2-5-16(14)24-20-15/h1-10,19,21H,11-12H2.
What are the key properties of 1-(1,2-benzoxazol-3-yl)-N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)methanesulfonamide?
1-(1,2-benzoxazol-3-yl)-N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)methanesulfonamide has a molecular weight of 420.54 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-yl)-N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)methanesulfonamide is sourced from PubChem (CID 126852474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).