1-butan-2-yl-3-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]urea

C16H25N3O4S — CID 50847793

IUPAC1-butan-2-yl-3-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]urea
SMILESCCC(C)NC(=O)NC1CCN(S(=O)(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C16H25N3O4S/c1-4-12(2)17-16(20)18-13-9-10-19(11-13)24(21,22)15-7-5-14(23-3)6-8-15/h5-8,12-13H,4,9-11H2,1-3H3,(H2,17,18,20)
InChIKeyKOSBJQNUFTYSKQ-UHFFFAOYSA-N
MW355.46 g/mol
LogP1.56
Rot. Bonds6

About 1-butan-2-yl-3-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]urea

1-butan-2-yl-3-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]urea (PubChem CID 50847793) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-butan-2-yl-3-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-butan-2-yl-3-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]urea
PubChem CID50847793
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name1-butan-2-yl-3-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]urea
SMILESCCC(C)NC(=O)NC1CCN(S(=O)(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C16H25N3O4S/c1-4-12(2)17-16(20)18-13-9-10-19(11-13)24(21,22)15-7-5-14(23-3)6-8-15/h5-8,12-13H,4,9-11H2,1-3H3,(H2,17,18,20)
InChIKeyKOSBJQNUFTYSKQ-UHFFFAOYSA-N
XLogP1.56
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[(2R)-butan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 6549496
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methylpentanamide
CID 25465668
ethyl N-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]carbamate
CID 94638463
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 40917737
N-[2-(butan-2-ylamino)-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]-4-methoxybenzamide
CID 46020818
2-methoxy-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide
CID 108562538
N-heptan-2-yl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 46420149
1-(4-methoxyphenyl)sulfonyl-N-[(2R)-1-methoxypropan-2-yl]piperidine-4-carboxamide
CID 7248361
(3R)-1-(4-methoxyphenyl)sulfonyl-N-phenylpyrrolidin-3-amine
CID 52872809
N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100654629
N-[1-(4-methoxyphenoxy)propan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 133167682
1-(4-methoxyphenyl)sulfonyl-N-[(2S,3R)-3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]piperidine-3-carboxamide
CID 70680856

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]urea?
The IUPAC name of 1-butan-2-yl-3-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]urea (CID 50847793) is 1-butan-2-yl-3-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-butan-2-yl-3-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-butan-2-yl-3-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]urea is CCC(C)NC(=O)NC1CCN(S(=O)(=O)c2ccc(OC)cc2)C1.
What is the InChIKey of 1-butan-2-yl-3-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]urea?
The InChIKey is KOSBJQNUFTYSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-4-12(2)17-16(20)18-13-9-10-19(11-13)24(21,22)15-7-5-14(23-3)6-8-15/h5-8,12-13H,4,9-11H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-butan-2-yl-3-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]urea?
1-butan-2-yl-3-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]urea has a molecular weight of 355.46 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]urea is sourced from PubChem (CID 50847793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).