[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methylurea

C15H21N5O5S — CID 74406521

IUPAC[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methylurea
SMILESCOc1ccc(OC)c(S(=O)(=O)NC2CC(CNC(N)=O)N(C#N)C2)c1
InChIInChI=1S/C15H21N5O5S/c1-24-12-3-4-13(25-2)14(6-12)26(22,23)19-10-5-11(7-18-15(17)21)20(8-10)9-16/h3-4,6,10-11,19H,5,7-8H2,1-2H3,(H3,17,18,21)
InChIKeyNBDBFIHUZJPIMN-UHFFFAOYSA-N
MW383.43 g/mol
LogP-0.43
Rot. Bonds7

About [1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methylurea

[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methylurea (PubChem CID 74406521) has the molecular formula C15H21N5O5S and a molecular weight of 383.43 g/mol. Its IUPAC name is [1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methylurea.

Molecular Properties

Compound Name[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methylurea
PubChem CID74406521
Molecular FormulaC15H21N5O5S
Molecular Weight383.43 g/mol
Exact Mass383.13
IUPAC Name[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methylurea
SMILESCOc1ccc(OC)c(S(=O)(=O)NC2CC(CNC(N)=O)N(C#N)C2)c1
InChIInChI=1S/C15H21N5O5S/c1-24-12-3-4-13(25-2)14(6-12)26(22,23)19-10-5-11(7-18-15(17)21)20(8-10)9-16/h3-4,6,10-11,19H,5,7-8H2,1-2H3,(H3,17,18,21)
InChIKeyNBDBFIHUZJPIMN-UHFFFAOYSA-N
XLogP-0.43
TPSA146.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-[[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)urea
CID 76641173
(2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(phenoxycarbonylamino)methyl]pyrrolidine-1-carboxylic acid
CID 68993558
(2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid
CID 68993872
2,5-dibromo-N-[1-cyano-5-[(4-methoxyphenoxy)methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 76641268
ethyl 4-[(2,5-dimethoxyphenyl)sulfonylamino]piperidine-1-carboxylate
CID 32944673
2,5-dimethoxy-N-(4-methylcyclohexyl)benzenesulfonamide
CID 17377849
N-(1-cyclopropylpiperidin-4-yl)-2,5-dimethoxybenzenesulfonamide
CID 18141546
2,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686260
(2R,4R)-2-(aminomethyl)-1-tert-butyl-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-1-ium-1-carboxylic acid
CID 68850296
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2,5-dimethoxybenzenesulfonamide
CID 90567703
N-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-2-phenylacetamide
CID 25196125
N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2,5-dimethoxybenzenesulfonamide
CID 16829587

Frequently Asked Questions

What is the IUPAC name of [1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methylurea?
The IUPAC name of [1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methylurea (CID 74406521) is [1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methylurea.
What is the SMILES notation for [1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methylurea?
The canonical SMILES for [1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methylurea is COc1ccc(OC)c(S(=O)(=O)NC2CC(CNC(N)=O)N(C#N)C2)c1.
What is the InChIKey of [1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methylurea?
The InChIKey is NBDBFIHUZJPIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O5S/c1-24-12-3-4-13(25-2)14(6-12)26(22,23)19-10-5-11(7-18-15(17)21)20(8-10)9-16/h3-4,6,10-11,19H,5,7-8H2,1-2H3,(H3,17,18,21).
What are the key properties of [1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methylurea?
[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methylurea has a molecular weight of 383.43 g/mol, XLogP of -0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methylurea is sourced from PubChem (CID 74406521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).