(3,4-dimethoxyphenyl)-[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylcarbamic acid

C18H17NO7S — CID 68878043

IUPAC(3,4-dimethoxyphenyl)-[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylcarbamic acid
SMILESCOc1ccc(N(C(=O)O)S(=O)(=O)c2cccc(C#CCO)c2)cc1OC
InChIInChI=1S/C18H17NO7S/c1-25-16-9-8-14(12-17(16)26-2)19(18(21)22)27(23,24)15-7-3-5-13(11-15)6-4-10-20/h3,5,7-9,11-12,20H,10H2,1-2H3,(H,21,22)
InChIKeySSZLXQMQHXTGRQ-UHFFFAOYSA-N
MW391.40 g/mol
LogP1.92
Rot. Bonds5

About (3,4-dimethoxyphenyl)-[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylcarbamic acid

(3,4-dimethoxyphenyl)-[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylcarbamic acid (PubChem CID 68878043) has the molecular formula C18H17NO7S and a molecular weight of 391.40 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylcarbamic acid.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylcarbamic acid
PubChem CID68878043
Molecular FormulaC18H17NO7S
Molecular Weight391.40 g/mol
Exact Mass391.07
IUPAC Name(3,4-dimethoxyphenyl)-[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylcarbamic acid
SMILESCOc1ccc(N(C(=O)O)S(=O)(=O)c2cccc(C#CCO)c2)cc1OC
InChIInChI=1S/C18H17NO7S/c1-25-16-9-8-14(12-17(16)26-2)19(18(21)22)27(23,24)15-7-3-5-13(11-15)6-4-10-20/h3,5,7-9,11-12,20H,10H2,1-2H3,(H,21,22)
InChIKeySSZLXQMQHXTGRQ-UHFFFAOYSA-N
XLogP1.92
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-(4-methylphenyl)carbamic acid
CID 68653893
N-cyclopropyl-3-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 54926862
3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]-N-methylpropanamide
CID 106917715
N-(1-cyclopropylethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 60824918
N-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 19210283
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N,N-dibenzylacetamide
CID 43891625
(3,4-dimethoxyphenyl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfonylcarbamic acid
CID 22713421
N-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)-2-(3-methoxyphenoxy)acetamide
CID 19220173
N-(3,4-dimethoxyphenyl)-3-methyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 42841888
2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethylurea
CID 83115510
N-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 24719654
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)-N-methylacetamide
CID 100791352

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylcarbamic acid?
The IUPAC name of (3,4-dimethoxyphenyl)-[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylcarbamic acid (CID 68878043) is (3,4-dimethoxyphenyl)-[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylcarbamic acid.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylcarbamic acid?
The canonical SMILES for (3,4-dimethoxyphenyl)-[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylcarbamic acid is COc1ccc(N(C(=O)O)S(=O)(=O)c2cccc(C#CCO)c2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylcarbamic acid?
The InChIKey is SSZLXQMQHXTGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO7S/c1-25-16-9-8-14(12-17(16)26-2)19(18(21)22)27(23,24)15-7-3-5-13(11-15)6-4-10-20/h3,5,7-9,11-12,20H,10H2,1-2H3,(H,21,22).
What are the key properties of (3,4-dimethoxyphenyl)-[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylcarbamic acid?
(3,4-dimethoxyphenyl)-[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylcarbamic acid has a molecular weight of 391.40 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylcarbamic acid is sourced from PubChem (CID 68878043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).