N-[4-(2-methoxyphenoxy)but-2-ynyl]-5-methylthiophene-2-sulfonamide

C16H17NO4S2 — CID 71802970

IUPACN-[4-(2-methoxyphenoxy)but-2-ynyl]-5-methylthiophene-2-sulfonamide
SMILESCOc1ccccc1OCC#CCNS(=O)(=O)c1ccc(C)s1
InChIInChI=1S/C16H17NO4S2/c1-13-9-10-16(22-13)23(18,19)17-11-5-6-12-21-15-8-4-3-7-14(15)20-2/h3-4,7-10,17H,11-12H2,1-2H3
InChIKeyVDQBBEZCWWOHRN-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.43
Rot. Bonds6

About N-[4-(2-methoxyphenoxy)but-2-ynyl]-5-methylthiophene-2-sulfonamide

N-[4-(2-methoxyphenoxy)but-2-ynyl]-5-methylthiophene-2-sulfonamide (PubChem CID 71802970) has the molecular formula C16H17NO4S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[4-(2-methoxyphenoxy)but-2-ynyl]-5-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-methoxyphenoxy)but-2-ynyl]-5-methylthiophene-2-sulfonamide
PubChem CID71802970
Molecular FormulaC16H17NO4S2
Molecular Weight351.45 g/mol
Exact Mass351.06
IUPAC NameN-[4-(2-methoxyphenoxy)but-2-ynyl]-5-methylthiophene-2-sulfonamide
SMILESCOc1ccccc1OCC#CCNS(=O)(=O)c1ccc(C)s1
InChIInChI=1S/C16H17NO4S2/c1-13-9-10-16(22-13)23(18,19)17-11-5-6-12-21-15-8-4-3-7-14(15)20-2/h3-4,7-10,17H,11-12H2,1-2H3
InChIKeyVDQBBEZCWWOHRN-UHFFFAOYSA-N
XLogP2.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-[4-(2-methylphenoxy)but-2-ynyl]thiophene-2-sulfonamide
CID 90575443
5-methyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]thiophene-2-sulfonamide
CID 90577113
N-[4-(2-methoxyphenoxy)but-2-ynyl]ethanesulfonamide
CID 90575710
4-methoxy-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575717
4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575714
4-methoxy-N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-methylbenzenesulfonamide
CID 90575722
2-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 71802972
2-methoxy-N-[4-(2-methylphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575454
N-[4-(2-methoxyphenoxy)but-2-ynyl]pyridine-3-sulfonamide
CID 71802961
5-chloro-N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylbenzenesulfonamide
CID 90575738
5-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]thiophene-2-sulfonamide
CID 90576044
N-[(2,3-dimethoxyphenyl)methyl]-5-methylthiophene-2-sulfonamide
CID 87032979

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyphenoxy)but-2-ynyl]-5-methylthiophene-2-sulfonamide?
The IUPAC name of N-[4-(2-methoxyphenoxy)but-2-ynyl]-5-methylthiophene-2-sulfonamide (CID 71802970) is N-[4-(2-methoxyphenoxy)but-2-ynyl]-5-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[4-(2-methoxyphenoxy)but-2-ynyl]-5-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[4-(2-methoxyphenoxy)but-2-ynyl]-5-methylthiophene-2-sulfonamide is COc1ccccc1OCC#CCNS(=O)(=O)c1ccc(C)s1.
What is the InChIKey of N-[4-(2-methoxyphenoxy)but-2-ynyl]-5-methylthiophene-2-sulfonamide?
The InChIKey is VDQBBEZCWWOHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S2/c1-13-9-10-16(22-13)23(18,19)17-11-5-6-12-21-15-8-4-3-7-14(15)20-2/h3-4,7-10,17H,11-12H2,1-2H3.
What are the key properties of N-[4-(2-methoxyphenoxy)but-2-ynyl]-5-methylthiophene-2-sulfonamide?
N-[4-(2-methoxyphenoxy)but-2-ynyl]-5-methylthiophene-2-sulfonamide has a molecular weight of 351.45 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyphenoxy)but-2-ynyl]-5-methylthiophene-2-sulfonamide is sourced from PubChem (CID 71802970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).