3-[5-[(2-methylpropylsulfamoylamino)methyl]thiophen-2-yl]prop-2-yn-1-ol

C12H18N2O3S2 — CID 114816459

IUPAC3-[5-[(2-methylpropylsulfamoylamino)methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCC(C)CNS(=O)(=O)NCc1ccc(C#CCO)s1
InChIInChI=1S/C12H18N2O3S2/c1-10(2)8-13-19(16,17)14-9-12-6-5-11(18-12)4-3-7-15/h5-6,10,13-15H,7-9H2,1-2H3
InChIKeyPGTSHBUWVQIEAG-UHFFFAOYSA-N
MW302.42 g/mol
LogP0.67
Rot. Bonds6

About 3-[5-[(2-methylpropylsulfamoylamino)methyl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[(2-methylpropylsulfamoylamino)methyl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 114816459) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-[5-[(2-methylpropylsulfamoylamino)methyl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[(2-methylpropylsulfamoylamino)methyl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID114816459
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Name3-[5-[(2-methylpropylsulfamoylamino)methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCC(C)CNS(=O)(=O)NCc1ccc(C#CCO)s1
InChIInChI=1S/C12H18N2O3S2/c1-10(2)8-13-19(16,17)14-9-12-6-5-11(18-12)4-3-7-15/h5-6,10,13-15H,7-9H2,1-2H3
InChIKeyPGTSHBUWVQIEAG-UHFFFAOYSA-N
XLogP0.67
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(propylsulfamoylamino)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 114812190
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]cyclopentanesulfonamide
CID 105361524
2-(3-aminoprop-1-ynyl)-5-[(sulfamoylamino)methyl]thiophene
CID 114959544
4-chloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-sulfonamide
CID 106315626
3-[2-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816371
[4-[(2-methylpropylsulfamoylamino)methyl]phenyl]methanol
CID 107232078
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methoxy-2-methylpropanamide
CID 103021901
3-[2-methyl-5-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816451
2,5-dichloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
CID 107963931
3-[6-(2-methylpropylsulfamoylamino)-2-pyridinyl]prop-2-yn-1-ol
CID 114816389
2-chloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide
CID 106862547
2,5-dihydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide
CID 107725453

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-methylpropylsulfamoylamino)methyl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[(2-methylpropylsulfamoylamino)methyl]thiophen-2-yl]prop-2-yn-1-ol (CID 114816459) is 3-[5-[(2-methylpropylsulfamoylamino)methyl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[(2-methylpropylsulfamoylamino)methyl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[(2-methylpropylsulfamoylamino)methyl]thiophen-2-yl]prop-2-yn-1-ol is CC(C)CNS(=O)(=O)NCc1ccc(C#CCO)s1.
What is the InChIKey of 3-[5-[(2-methylpropylsulfamoylamino)methyl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is PGTSHBUWVQIEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-10(2)8-13-19(16,17)14-9-12-6-5-11(18-12)4-3-7-15/h5-6,10,13-15H,7-9H2,1-2H3.
What are the key properties of 3-[5-[(2-methylpropylsulfamoylamino)methyl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[(2-methylpropylsulfamoylamino)methyl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 302.42 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-methylpropylsulfamoylamino)methyl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 114816459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).