[5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methyl carbamate

C19H24N2O6S3 — CID 175181061

IUPAC[5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methyl carbamate
SMILESNC(=O)OCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCCN3CCCC3)cc2)s1
InChIInChI=1S/C19H24N2O6S3/c20-19(22)27-14-15-4-9-18(28-15)30(25,26)17-7-5-16(6-8-17)29(23,24)13-3-12-21-10-1-2-11-21/h4-9H,1-3,10-14H2,(H2,20,22)
InChIKeyXQUOMPGLCKONPC-UHFFFAOYSA-N
MW472.61 g/mol
LogP2.44
Rot. Bonds9

About [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methyl carbamate

[5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methyl carbamate (PubChem CID 175181061) has the molecular formula C19H24N2O6S3 and a molecular weight of 472.61 g/mol. Its IUPAC name is [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methyl carbamate.

Molecular Properties

Compound Name[5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methyl carbamate
PubChem CID175181061
Molecular FormulaC19H24N2O6S3
Molecular Weight472.61 g/mol
Exact Mass472.08
IUPAC Name[5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methyl carbamate
SMILESNC(=O)OCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCCN3CCCC3)cc2)s1
InChIInChI=1S/C19H24N2O6S3/c20-19(22)27-14-15-4-9-18(28-15)30(25,26)17-7-5-16(6-8-17)29(23,24)13-3-12-21-10-1-2-11-21/h4-9H,1-3,10-14H2,(H2,20,22)
InChIKeyXQUOMPGLCKONPC-UHFFFAOYSA-N
XLogP2.44
TPSA123.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(3-piperidin-1-ylpropylsulfonyl)phenyl] 4-methylbenzenesulfonate
CID 57230853
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CID 61494199
[5-(4-propylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine
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CID 138618957
2-methyl-4-(4-piperidin-1-ylbutylsulfonyl)phenol
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N-methyl-5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-amine
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1-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine
CID 154455916
4-[3-(benzenesulfonyl)propyl]morpholine;hydrochloride
CID 3029441
N-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]methanesulfonamide
CID 130358396
1-[[1-[3-(benzenesulfonyl)propyl]piperidin-4-yl]methyl]azepane
CID 55922029
1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride
CID 117068077
N-cyclohexyl-1-[3-(4-fluorophenyl)sulfonylpropyl]piperidine-4-carboxamide
CID 51127471

Frequently Asked Questions

What is the IUPAC name of [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methyl carbamate?
The IUPAC name of [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methyl carbamate (CID 175181061) is [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methyl carbamate.
What is the SMILES notation for [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methyl carbamate?
The canonical SMILES for [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methyl carbamate is NC(=O)OCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCCN3CCCC3)cc2)s1.
What is the InChIKey of [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methyl carbamate?
The InChIKey is XQUOMPGLCKONPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6S3/c20-19(22)27-14-15-4-9-18(28-15)30(25,26)17-7-5-16(6-8-17)29(23,24)13-3-12-21-10-1-2-11-21/h4-9H,1-3,10-14H2,(H2,20,22).
What are the key properties of [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methyl carbamate?
[5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methyl carbamate has a molecular weight of 472.61 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methyl carbamate is sourced from PubChem (CID 175181061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).