[5-[4-[2-(methanesulfonamido)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid

C15H18N2O8S4 — CID 130344804

IUPAC[5-[4-[2-(methanesulfonamido)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
SMILESCS(=O)(=O)NCCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CNC(=O)O)s2)cc1
InChIInChI=1S/C15H18N2O8S4/c1-27(20,21)17-8-9-28(22,23)12-3-5-13(6-4-12)29(24,25)14-7-2-11(26-14)10-16-15(18)19/h2-7,16-17H,8-10H2,1H3,(H,18,19)
InChIKeyRFADTUFWMZEJAB-UHFFFAOYSA-N
MW482.58 g/mol
LogP0.67
Rot. Bonds9

About [5-[4-[2-(methanesulfonamido)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid

[5-[4-[2-(methanesulfonamido)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid (PubChem CID 130344804) has the molecular formula C15H18N2O8S4 and a molecular weight of 482.58 g/mol. Its IUPAC name is [5-[4-[2-(methanesulfonamido)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-[4-[2-(methanesulfonamido)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
PubChem CID130344804
Molecular FormulaC15H18N2O8S4
Molecular Weight482.58 g/mol
Exact Mass481.99
IUPAC Name[5-[4-[2-(methanesulfonamido)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
SMILESCS(=O)(=O)NCCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CNC(=O)O)s2)cc1
InChIInChI=1S/C15H18N2O8S4/c1-27(20,21)17-8-9-28(22,23)12-3-5-13(6-4-12)29(24,25)14-7-2-11(26-14)10-16-15(18)19/h2-7,16-17H,8-10H2,1H3,(H,18,19)
InChIKeyRFADTUFWMZEJAB-UHFFFAOYSA-N
XLogP0.67
TPSA163.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]acetamide;hydrochloride
CID 138618957
US10807974, Example 31
CID 130358176
US10807974, Example 27
CID 130358253
US10807974, Example 30
CID 130358396
N-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]methanesulfonamide;hydrochloride
CID 138618932
2-thiophen-2-ylethylsulfamoyl N-benzylcarbamate
CID 91115258
[(5S)-6-[benzenesulfonyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
CID 118113328
[(5S)-6-[benzenesulfonyl(1-thiophen-2-ylethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
CID 122701106
[5-[4-(3-Pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
CID 130344779
[5-[4-(2-Aminoethylsulfonyl)phenyl]sulfanylthiophen-2-yl]methylcarbamic acid
CID 130344800
[5-[4-(3-Azidopropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
CID 130344807
N-[[5-[4-[3-(iminoazaniumylideneamino)propylsulfanyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate
CID 130344811

Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-(methanesulfonamido)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
The IUPAC name of [5-[4-[2-(methanesulfonamido)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid (CID 130344804) is [5-[4-[2-(methanesulfonamido)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid.
What is the SMILES notation for [5-[4-[2-(methanesulfonamido)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
The canonical SMILES for [5-[4-[2-(methanesulfonamido)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid is CS(=O)(=O)NCCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CNC(=O)O)s2)cc1.
What is the InChIKey of [5-[4-[2-(methanesulfonamido)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
The InChIKey is RFADTUFWMZEJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O8S4/c1-27(20,21)17-8-9-28(22,23)12-3-5-13(6-4-12)29(24,25)14-7-2-11(26-14)10-16-15(18)19/h2-7,16-17H,8-10H2,1H3,(H,18,19).
What are the key properties of [5-[4-[2-(methanesulfonamido)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
[5-[4-[2-(methanesulfonamido)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid has a molecular weight of 482.58 g/mol, XLogP of 0.67, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[2-(methanesulfonamido)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid is sourced from PubChem (CID 130344804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).