1-cyclopropyl-3-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]urea

C17H26N4O3S — CID 113071369

IUPAC1-cyclopropyl-3-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]urea
SMILESCS(=O)(=O)N(CCNC(=O)NC1CC1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C17H26N4O3S/c1-25(23,24)21(13-10-18-17(22)19-14-4-5-14)16-8-6-15(7-9-16)20-11-2-3-12-20/h6-9,14H,2-5,10-13H2,1H3,(H2,18,19,22)
InChIKeyZVNRNPNPMYISTF-UHFFFAOYSA-N
MW366.49 g/mol
LogP1.51
Rot. Bonds7

About 1-cyclopropyl-3-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]urea

1-cyclopropyl-3-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]urea (PubChem CID 113071369) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is 1-cyclopropyl-3-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]urea
PubChem CID113071369
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC Name1-cyclopropyl-3-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]urea
SMILESCS(=O)(=O)N(CCNC(=O)NC1CC1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C17H26N4O3S/c1-25(23,24)21(13-10-18-17(22)19-14-4-5-14)16-8-6-15(7-9-16)20-11-2-3-12-20/h6-9,14H,2-5,10-13H2,1H3,(H2,18,19,22)
InChIKeyZVNRNPNPMYISTF-UHFFFAOYSA-N
XLogP1.51
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-3-[2-(N-methylsulfonylanilino)ethyl]urea
CID 113068483
2-methyl-N-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]propanamide
CID 113071351
1-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea
CID 113071624
1-cyclopropyl-3-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]urea
CID 113071523
methyl N-[2-[4-(4-methylpiperazin-1-yl)-N-methylsulfonylanilino]ethyl]carbamate
CID 113071434
1-cyclohexyl-3-[2-(3-methyl-N-methylsulfonylanilino)ethyl]urea
CID 113068655
1-cyclopropyl-3-[2-(2-methyl-N-methylsulfonylanilino)ethyl]urea
CID 113068580
N-(3-oxo-3-piperidin-1-ylpropyl)-N-(4-pyrrolidin-1-ylphenyl)methanesulfonamide
CID 113145791
3-(N-methylsulfonyl-4-piperidin-1-ylanilino)-N-propan-2-ylpropanamide
CID 113145813
2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)-N-prop-2-enylacetamide
CID 113156254
1-cyclohexyl-3-[2-(3-methoxy-N-methylsulfonylanilino)ethyl]urea
CID 113070457
1-cyclopropyl-3-[2-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)ethyl]urea
CID 113069568

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]urea?
The IUPAC name of 1-cyclopropyl-3-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]urea (CID 113071369) is 1-cyclopropyl-3-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]urea is CS(=O)(=O)N(CCNC(=O)NC1CC1)c1ccc(N2CCCC2)cc1.
What is the InChIKey of 1-cyclopropyl-3-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]urea?
The InChIKey is ZVNRNPNPMYISTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-25(23,24)21(13-10-18-17(22)19-14-4-5-14)16-8-6-15(7-9-16)20-11-2-3-12-20/h6-9,14H,2-5,10-13H2,1H3,(H2,18,19,22).
What are the key properties of 1-cyclopropyl-3-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]urea?
1-cyclopropyl-3-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]urea has a molecular weight of 366.49 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]urea is sourced from PubChem (CID 113071369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).