[5-[4-(3-aminopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid

C15H18N2O6S3 — CID 130344871

IUPAC[5-[4-(3-aminopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
SMILESNCCCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CNC(=O)O)s2)cc1
InChIInChI=1S/C15H18N2O6S3/c16-8-1-9-25(20,21)12-3-5-13(6-4-12)26(22,23)14-7-2-11(24-14)10-17-15(18)19/h2-7,17H,1,8-10,16H2,(H,18,19)
InChIKeyOSIFUXRJPJPBOX-UHFFFAOYSA-N
MW418.52 g/mol
LogP1.47
Rot. Bonds8

About [5-[4-(3-aminopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid

[5-[4-(3-aminopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid (PubChem CID 130344871) has the molecular formula C15H18N2O6S3 and a molecular weight of 418.52 g/mol. Its IUPAC name is [5-[4-(3-aminopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-[4-(3-aminopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
PubChem CID130344871
Molecular FormulaC15H18N2O6S3
Molecular Weight418.52 g/mol
Exact Mass418.03
IUPAC Name[5-[4-(3-aminopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
SMILESNCCCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CNC(=O)O)s2)cc1
InChIInChI=1S/C15H18N2O6S3/c16-8-1-9-25(20,21)12-3-5-13(6-4-12)26(22,23)14-7-2-11(24-14)10-17-15(18)19/h2-7,17H,1,8-10,16H2,(H,18,19)
InChIKeyOSIFUXRJPJPBOX-UHFFFAOYSA-N
XLogP1.47
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[4-(3-aminopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
The IUPAC name of [5-[4-(3-aminopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid (CID 130344871) is [5-[4-(3-aminopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid.
What is the SMILES notation for [5-[4-(3-aminopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
The canonical SMILES for [5-[4-(3-aminopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid is NCCCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CNC(=O)O)s2)cc1.
What is the InChIKey of [5-[4-(3-aminopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
The InChIKey is OSIFUXRJPJPBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6S3/c16-8-1-9-25(20,21)12-3-5-13(6-4-12)26(22,23)14-7-2-11(24-14)10-17-15(18)19/h2-7,17H,1,8-10,16H2,(H,18,19).
What are the key properties of [5-[4-(3-aminopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
[5-[4-(3-aminopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid has a molecular weight of 418.52 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(3-aminopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid is sourced from PubChem (CID 130344871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).