4-[[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid

C18H24N2O6S — CID 120543040

IUPAC4-[[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)C1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H24N2O6S/c21-16(19-13-18(17(22)23)8-11-26-12-9-18)15-7-4-10-20(15)27(24,25)14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,19,21)(H,22,23)
InChIKeyDQOVXNLCMSNXSC-UHFFFAOYSA-N
MW396.47 g/mol
LogP0.84
Rot. Bonds6

About 4-[[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid

4-[[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120543040) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-[[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120543040
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Name4-[[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)C1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H24N2O6S/c21-16(19-13-18(17(22)23)8-11-26-12-9-18)15-7-4-10-20(15)27(24,25)14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,19,21)(H,22,23)
InChIKeyDQOVXNLCMSNXSC-UHFFFAOYSA-N
XLogP0.84
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542866
1-(benzenesulfonyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide
CID 43058785
4-[[(1-propylsulfonylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120541873
(2S)-1-(benzenesulfonyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 30837274
4-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541562
1-(4-fluorophenyl)sulfonyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrrolidine-2-carboxamide
CID 42916117
1-(benzenesulfonyl)pyrrolidine-2-carbohydrazide
CID 555761
1-(benzenesulfonyl)-N-benzylpiperidine-2-carboxamide
CID 4320284
(2S)-1-(benzenesulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxamide
CID 30837322
1-(benzenesulfonyl)-N-[2-(ethylamino)ethyl]pyrrolidine-2-carboxamide
CID 119509273
1-(benzenesulfonyl)-N-[2-(methylamino)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119500164
1-[[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362844

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid (CID 120543040) is 4-[[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)C1CCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is DQOVXNLCMSNXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6S/c21-16(19-13-18(17(22)23)8-11-26-12-9-18)15-7-4-10-20(15)27(24,25)14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,19,21)(H,22,23).
What are the key properties of 4-[[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 396.47 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120543040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).