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

C27H35N5O8S — CID 87654481

IUPAC[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(triazol-2-yl)propoxy]phenyl]butan-2-yl]-hydroxycarbamic acid
SMILESCC(C)CN(CCC(Cc1ccc(OCCCn2nccn2)cc1)N(O)C(=O)O)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H35N5O8S/c1-20(2)18-30(41(36,37)24-8-9-25-26(17-24)40-19-39-25)14-10-22(32(35)27(33)34)16-21-4-6-23(7-5-21)38-15-3-13-31-28-11-12-29-31/h4-9,11-12,17,20,22,35H,3,10,13-16,18-19H2,1-2H3,(H,33,34)
InChIKeyCYMLZPCKLSETQX-UHFFFAOYSA-N
MW589.67 g/mol
LogP3.49
Rot. Bonds15

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

[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(triazol-2-yl)propoxy]phenyl]butan-2-yl]-hydroxycarbamic acid (PubChem CID 87654481) has the molecular formula C27H35N5O8S and a molecular weight of 589.67 g/mol. Its IUPAC name is [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(triazol-2-yl)propoxy]phenyl]butan-2-yl]-hydroxycarbamic acid.

Molecular Properties

Compound Name[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(triazol-2-yl)propoxy]phenyl]butan-2-yl]-hydroxycarbamic acid
PubChem CID87654481
Molecular FormulaC27H35N5O8S
Molecular Weight589.67 g/mol
Exact Mass589.22
IUPAC Name[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(triazol-2-yl)propoxy]phenyl]butan-2-yl]-hydroxycarbamic acid
SMILESCC(C)CN(CCC(Cc1ccc(OCCCn2nccn2)cc1)N(O)C(=O)O)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H35N5O8S/c1-20(2)18-30(41(36,37)24-8-9-25-26(17-24)40-19-39-25)14-10-22(32(35)27(33)34)16-21-4-6-23(7-5-21)38-15-3-13-31-28-11-12-29-31/h4-9,11-12,17,20,22,35H,3,10,13-16,18-19H2,1-2H3,(H,33,34)
InChIKeyCYMLZPCKLSETQX-UHFFFAOYSA-N
XLogP3.49
TPSA156.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.67
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[3-(triazol-2-yl)propoxy]phenyl]butan-2-yl]-hydroxycarbamic acid?
The IUPAC name of [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(triazol-2-yl)propoxy]phenyl]butan-2-yl]-hydroxycarbamic acid (CID 87654481) is [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(triazol-2-yl)propoxy]phenyl]butan-2-yl]-hydroxycarbamic acid.
What is the SMILES notation for [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(triazol-2-yl)propoxy]phenyl]butan-2-yl]-hydroxycarbamic acid?
The canonical SMILES for [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(triazol-2-yl)propoxy]phenyl]butan-2-yl]-hydroxycarbamic acid is CC(C)CN(CCC(Cc1ccc(OCCCn2nccn2)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-[3-(triazol-2-yl)propoxy]phenyl]butan-2-yl]-hydroxycarbamic acid?
The InChIKey is CYMLZPCKLSETQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O8S/c1-20(2)18-30(41(36,37)24-8-9-25-26(17-24)40-19-39-25)14-10-22(32(35)27(33)34)16-21-4-6-23(7-5-21)38-15-3-13-31-28-11-12-29-31/h4-9,11-12,17,20,22,35H,3,10,13-16,18-19H2,1-2H3,(H,33,34).
What are the key properties of [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(triazol-2-yl)propoxy]phenyl]butan-2-yl]-hydroxycarbamic acid?
[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(triazol-2-yl)propoxy]phenyl]butan-2-yl]-hydroxycarbamic acid has a molecular weight of 589.67 g/mol, XLogP of 3.49, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(triazol-2-yl)propoxy]phenyl]butan-2-yl]-hydroxycarbamic acid is sourced from PubChem (CID 87654481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).