2-[(4-butoxyphenyl)sulfonylmethyl]-N,2-dihydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanamide

C18H25N3O8S — CID 18459333

IUPAC2-[(4-butoxyphenyl)sulfonylmethyl]-N,2-dihydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanamide
SMILESCCCCOc1ccc(S(=O)(=O)CC(O)(CN2C(=O)CN(C)C2=O)C(=O)NO)cc1
InChIInChI=1S/C18H25N3O8S/c1-3-4-9-29-13-5-7-14(8-6-13)30(27,28)12-18(25,16(23)19-26)11-21-15(22)10-20(2)17(21)24/h5-8,25-26H,3-4,9-12H2,1-2H3,(H,19,23)
InChIKeyNJUXXAIBGYUSOX-UHFFFAOYSA-N
MW443.48 g/mol
LogP-0.23
Rot. Bonds10

About 2-[(4-butoxyphenyl)sulfonylmethyl]-N,2-dihydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanamide

2-[(4-butoxyphenyl)sulfonylmethyl]-N,2-dihydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanamide (PubChem CID 18459333) has the molecular formula C18H25N3O8S and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-[(4-butoxyphenyl)sulfonylmethyl]-N,2-dihydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanamide.

Molecular Properties

Compound Name2-[(4-butoxyphenyl)sulfonylmethyl]-N,2-dihydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanamide
PubChem CID18459333
Molecular FormulaC18H25N3O8S
Molecular Weight443.48 g/mol
Exact Mass443.14
IUPAC Name2-[(4-butoxyphenyl)sulfonylmethyl]-N,2-dihydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanamide
SMILESCCCCOc1ccc(S(=O)(=O)CC(O)(CN2C(=O)CN(C)C2=O)C(=O)NO)cc1
InChIInChI=1S/C18H25N3O8S/c1-3-4-9-29-13-5-7-14(8-6-13)30(27,28)12-18(25,16(23)19-26)11-21-15(22)10-20(2)17(21)24/h5-8,25-26H,3-4,9-12H2,1-2H3,(H,19,23)
InChIKeyNJUXXAIBGYUSOX-UHFFFAOYSA-N
XLogP-0.23
TPSA153.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,2-dihydroxy-2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-(4-pyridin-4-ylphenyl)sulfonylpropanamide
CID 18459288
2-[(4-butoxyphenyl)sulfonylmethyl]-2-hydroxy-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid
CID 18459334
N,2-dihydroxy-2-[(4-pyridin-4-ylphenyl)sulfonylmethyl]-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanamide
CID 18459326
1-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide
CID 54039969
(2S)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanamide
CID 57402753
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
1-butoxy-4-prop-2-ynylsulfonylbenzene
CID 82368851
(2R,4Z)-1-(4-butoxyphenyl)sulfonyl-4-ethoxyimino-N-hydroxypyrrolidine-2-carboxamide
CID 10692307
(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]pyrrolidine-2-carboxamide
CID 10837557
4-butyl-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-5-oxopiperazine-2-carboxamide
CID 10200090
2-[1-[(4-butoxyphenyl)sulfonylamino]ethyl]-N-hydroxy-1,3-thiazole-5-carboxamide
CID 88903428
(1S,3R)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89372918

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxyphenyl)sulfonylmethyl]-N,2-dihydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanamide?
The IUPAC name of 2-[(4-butoxyphenyl)sulfonylmethyl]-N,2-dihydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanamide (CID 18459333) is 2-[(4-butoxyphenyl)sulfonylmethyl]-N,2-dihydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanamide.
What is the SMILES notation for 2-[(4-butoxyphenyl)sulfonylmethyl]-N,2-dihydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanamide?
The canonical SMILES for 2-[(4-butoxyphenyl)sulfonylmethyl]-N,2-dihydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanamide is CCCCOc1ccc(S(=O)(=O)CC(O)(CN2C(=O)CN(C)C2=O)C(=O)NO)cc1.
What is the InChIKey of 2-[(4-butoxyphenyl)sulfonylmethyl]-N,2-dihydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanamide?
The InChIKey is NJUXXAIBGYUSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O8S/c1-3-4-9-29-13-5-7-14(8-6-13)30(27,28)12-18(25,16(23)19-26)11-21-15(22)10-20(2)17(21)24/h5-8,25-26H,3-4,9-12H2,1-2H3,(H,19,23).
What are the key properties of 2-[(4-butoxyphenyl)sulfonylmethyl]-N,2-dihydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanamide?
2-[(4-butoxyphenyl)sulfonylmethyl]-N,2-dihydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanamide has a molecular weight of 443.48 g/mol, XLogP of -0.23, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxyphenyl)sulfonylmethyl]-N,2-dihydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanamide is sourced from PubChem (CID 18459333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).