1-(3-benzylsulfonylpropyl)-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea

C18H27N3O4S — CID 95786499

IUPAC1-(3-benzylsulfonylpropyl)-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea
SMILESCC(C)N1C[C@H](NC(=O)NCCCS(=O)(=O)Cc2ccccc2)CC1=O
InChIInChI=1S/C18H27N3O4S/c1-14(2)21-12-16(11-17(21)22)20-18(23)19-9-6-10-26(24,25)13-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H2,19,20,23)/t16-/m1/s1
InChIKeyDKEXTYWWYDFLAN-MRXNPFEDSA-N
MW381.50 g/mol
LogP1.30
Rot. Bonds8

About 1-(3-benzylsulfonylpropyl)-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea

1-(3-benzylsulfonylpropyl)-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea (PubChem CID 95786499) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea
PubChem CID95786499
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name1-(3-benzylsulfonylpropyl)-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea
SMILESCC(C)N1C[C@H](NC(=O)NCCCS(=O)(=O)Cc2ccccc2)CC1=O
InChIInChI=1S/C18H27N3O4S/c1-14(2)21-12-16(11-17(21)22)20-18(23)19-9-6-10-26(24,25)13-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H2,19,20,23)/t16-/m1/s1
InChIKeyDKEXTYWWYDFLAN-MRXNPFEDSA-N
XLogP1.30
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876777
1-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]-3-(2-phenoxyethyl)urea
CID 95774867
1-[2-(3-bromophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108877068
1-(2-chloroethyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876829
1-[2-(2-fluorophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108877061
1-[2-(4-fluorophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876999
1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea
CID 95774853
N-[2-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]ethyl]acetamide
CID 108875898
1,1-dibenzyl-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876896
1-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-3-(2-phenylethyl)urea
CID 94796717
1-(3-benzylsulfonylpropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]urea
CID 86895952
1-(2-butan-2-ylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108877028

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea (CID 95786499) is 1-(3-benzylsulfonylpropyl)-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea is CC(C)N1C[C@H](NC(=O)NCCCS(=O)(=O)Cc2ccccc2)CC1=O.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea?
The InChIKey is DKEXTYWWYDFLAN-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-14(2)21-12-16(11-17(21)22)20-18(23)19-9-6-10-26(24,25)13-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H2,19,20,23)/t16-/m1/s1.
What are the key properties of 1-(3-benzylsulfonylpropyl)-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea?
1-(3-benzylsulfonylpropyl)-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea has a molecular weight of 381.50 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonylpropyl)-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea is sourced from PubChem (CID 95786499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).