[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[2-(methanesulfonamido)ethoxy]phenyl]butan-2-yl]-hydroxycarbamic acid

C25H35N3O10S2 — CID 87654400

IUPAC[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[2-(methanesulfonamido)ethoxy]phenyl]butan-2-yl]-hydroxycarbamic acid
SMILESCC(C)CN(CCC(Cc1ccc(OCCNS(C)(=O)=O)cc1)N(O)C(=O)O)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H35N3O10S2/c1-18(2)16-27(40(34,35)22-8-9-23-24(15-22)38-17-37-23)12-10-20(28(31)25(29)30)14-19-4-6-21(7-5-19)36-13-11-26-39(3,32)33/h4-9,15,18,20,26,31H,10-14,16-17H2,1-3H3,(H,29,30)
InChIKeyAULMYDRJBWYLPZ-UHFFFAOYSA-N
MW601.70 g/mol
LogP2.36
Rot. Bonds15

About [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[2-(methanesulfonamido)ethoxy]phenyl]butan-2-yl]-hydroxycarbamic acid

[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[2-(methanesulfonamido)ethoxy]phenyl]butan-2-yl]-hydroxycarbamic acid (PubChem CID 87654400) has the molecular formula C25H35N3O10S2 and a molecular weight of 601.70 g/mol. Its IUPAC name is [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[2-(methanesulfonamido)ethoxy]phenyl]butan-2-yl]-hydroxycarbamic acid.

Molecular Properties

Compound Name[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[2-(methanesulfonamido)ethoxy]phenyl]butan-2-yl]-hydroxycarbamic acid
PubChem CID87654400
Molecular FormulaC25H35N3O10S2
Molecular Weight601.70 g/mol
Exact Mass601.18
IUPAC Name[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[2-(methanesulfonamido)ethoxy]phenyl]butan-2-yl]-hydroxycarbamic acid
SMILESCC(C)CN(CCC(Cc1ccc(OCCNS(C)(=O)=O)cc1)N(O)C(=O)O)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H35N3O10S2/c1-18(2)16-27(40(34,35)22-8-9-23-24(15-22)38-17-37-23)12-10-20(28(31)25(29)30)14-19-4-6-21(7-5-19)36-13-11-26-39(3,32)33/h4-9,15,18,20,26,31H,10-14,16-17H2,1-3H3,(H,29,30)
InChIKeyAULMYDRJBWYLPZ-UHFFFAOYSA-N
XLogP2.36
TPSA172.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.70
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[2-(methanesulfonamido)ethoxy]phenyl]butan-2-yl]-hydroxycarbamic acid?
The IUPAC name of [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[2-(methanesulfonamido)ethoxy]phenyl]butan-2-yl]-hydroxycarbamic acid (CID 87654400) is [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[2-(methanesulfonamido)ethoxy]phenyl]butan-2-yl]-hydroxycarbamic acid.
What is the SMILES notation for [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[2-(methanesulfonamido)ethoxy]phenyl]butan-2-yl]-hydroxycarbamic acid?
The canonical SMILES for [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[2-(methanesulfonamido)ethoxy]phenyl]butan-2-yl]-hydroxycarbamic acid is CC(C)CN(CCC(Cc1ccc(OCCNS(C)(=O)=O)cc1)N(O)C(=O)O)S(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[2-(methanesulfonamido)ethoxy]phenyl]butan-2-yl]-hydroxycarbamic acid?
The InChIKey is AULMYDRJBWYLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O10S2/c1-18(2)16-27(40(34,35)22-8-9-23-24(15-22)38-17-37-23)12-10-20(28(31)25(29)30)14-19-4-6-21(7-5-19)36-13-11-26-39(3,32)33/h4-9,15,18,20,26,31H,10-14,16-17H2,1-3H3,(H,29,30).
What are the key properties of [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[2-(methanesulfonamido)ethoxy]phenyl]butan-2-yl]-hydroxycarbamic acid?
[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[2-(methanesulfonamido)ethoxy]phenyl]butan-2-yl]-hydroxycarbamic acid has a molecular weight of 601.70 g/mol, XLogP of 2.36, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[2-(methanesulfonamido)ethoxy]phenyl]butan-2-yl]-hydroxycarbamic acid is sourced from PubChem (CID 87654400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).