1-[4-(3-methoxypropylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid

C14H19NO5S — CID 115912994

IUPAC1-[4-(3-methoxypropylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESCOCCCS(=O)(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C14H19NO5S/c1-20-9-2-10-21(18,19)15-12-5-3-11(4-6-12)14(7-8-14)13(16)17/h3-6,15H,2,7-10H2,1H3,(H,16,17)
InChIKeyROXCUCBVIRBIOO-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.58
Rot. Bonds8

About 1-[4-(3-methoxypropylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid

1-[4-(3-methoxypropylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 115912994) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-[4-(3-methoxypropylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-methoxypropylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid
PubChem CID115912994
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name1-[4-(3-methoxypropylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESCOCCCS(=O)(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C14H19NO5S/c1-20-9-2-10-21(18,19)15-12-5-3-11(4-6-12)14(7-8-14)13(16)17/h3-6,15H,2,7-10H2,1H3,(H,16,17)
InChIKeyROXCUCBVIRBIOO-UHFFFAOYSA-N
XLogP1.58
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-methoxypropylsulfonylamino)phenoxy]acetic acid
CID 63772703
1-[4-(prop-2-enylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557954
1-[4-(3-methoxypropanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557940
4-(3-methoxypropylsulfonylamino)-2-methylbenzoic acid
CID 55172688
1-[4-(benzenesulfonamido)phenyl]-N-(3-methoxypropyl)cyclobutane-1-carboxamide
CID 50827004
1-[4-(methanesulfonamido)phenyl]-N-(3-methoxypropyl)cyclobutane-1-carboxamide
CID 50827021
1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]cyclopropane-1-carboxylic acid
CID 117112292
2-[4-(2-methoxyethylsulfonylamino)phenyl]-2-methylpropanoic acid
CID 79001403
1-[4-[(4-bromophenyl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062143
1-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062147
N-(3-methoxypropyl)-1-[4-(thiophen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide
CID 46378261
1-[4-[(2-methylsulfonylacetyl)amino]phenyl]cyclopropane-1-carboxylic acid
CID 115912899

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxypropylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(3-methoxypropylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid (CID 115912994) is 1-[4-(3-methoxypropylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(3-methoxypropylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(3-methoxypropylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid is COCCCS(=O)(=O)Nc1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-(3-methoxypropylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ROXCUCBVIRBIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-20-9-2-10-21(18,19)15-12-5-3-11(4-6-12)14(7-8-14)13(16)17/h3-6,15H,2,7-10H2,1H3,(H,16,17).
What are the key properties of 1-[4-(3-methoxypropylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid?
1-[4-(3-methoxypropylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxypropylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115912994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).