1-[[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)urea

C18H27N5O6S — CID 76641173

IUPAC1-[[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NCC1CC(NS(=O)(=O)c2cc(OC)ccc2OC)CN1C#N
InChIInChI=1S/C18H27N5O6S/c1-27-7-6-20-18(24)21-10-14-8-13(11-23(14)12-19)22-30(25,26)17-9-15(28-2)4-5-16(17)29-3/h4-5,9,13-14,22H,6-8,10-11H2,1-3H3,(H2,20,21,24)
InChIKeyHOKPIVWEWXGAEM-UHFFFAOYSA-N
MW441.51 g/mol
LogP-0.15
Rot. Bonds10

About 1-[[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)urea

1-[[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)urea (PubChem CID 76641173) has the molecular formula C18H27N5O6S and a molecular weight of 441.51 g/mol. Its IUPAC name is 1-[[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)urea
PubChem CID76641173
Molecular FormulaC18H27N5O6S
Molecular Weight441.51 g/mol
Exact Mass441.17
IUPAC Name1-[[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NCC1CC(NS(=O)(=O)c2cc(OC)ccc2OC)CN1C#N
InChIInChI=1S/C18H27N5O6S/c1-27-7-6-20-18(24)21-10-14-8-13(11-23(14)12-19)22-30(25,26)17-9-15(28-2)4-5-16(17)29-3/h4-5,9,13-14,22H,6-8,10-11H2,1-3H3,(H2,20,21,24)
InChIKeyHOKPIVWEWXGAEM-UHFFFAOYSA-N
XLogP-0.15
TPSA142.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methylurea
CID 74406521
(2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(phenoxycarbonylamino)methyl]pyrrolidine-1-carboxylic acid
CID 68993558
2,5-dibromo-N-[1-cyano-5-[(4-methoxyphenoxy)methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 76641268
(2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid
CID 68993872
N-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-2-phenylacetamide
CID 25196125
ethyl 4-[(2,5-dimethoxyphenyl)sulfonylamino]piperidine-1-carboxylate
CID 32944673
2,5-dimethoxy-N-(4-methylcyclohexyl)benzenesulfonamide
CID 17377849
2,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686260
N-(1-cyclopropylpiperidin-4-yl)-2,5-dimethoxybenzenesulfonamide
CID 18141546
3-(cyclopropylsulfamoyl)-4-methoxy-N-(3-methoxypropyl)benzamide
CID 9439194
N-cyclopropyl-2-[(2,5-dimethoxyphenyl)sulfonylamino]benzamide
CID 7938855
N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2,5-dimethoxybenzenesulfonamide
CID 16829587

Frequently Asked Questions

What is the IUPAC name of 1-[[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)urea (CID 76641173) is 1-[[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)urea is COCCNC(=O)NCC1CC(NS(=O)(=O)c2cc(OC)ccc2OC)CN1C#N.
What is the InChIKey of 1-[[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)urea?
The InChIKey is HOKPIVWEWXGAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O6S/c1-27-7-6-20-18(24)21-10-14-8-13(11-23(14)12-19)22-30(25,26)17-9-15(28-2)4-5-16(17)29-3/h4-5,9,13-14,22H,6-8,10-11H2,1-3H3,(H2,20,21,24).
What are the key properties of 1-[[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)urea?
1-[[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)urea has a molecular weight of 441.51 g/mol, XLogP of -0.15, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 76641173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).