butanedioic acid;N-[2-(4-naphthalen-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethyl]-N-propylpropan-1-amine

C30H38N2O7S — CID 21108213

IUPACbutanedioic acid;N-[2-(4-naphthalen-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)CCc1ccc2c(c1)N(S(=O)(=O)c1cccc3ccccc13)CCO2.O=C(O)CCC(=O)O
InChIInChI=1S/C26H32N2O3S.C4H6O4/c1-3-15-27(16-4-2)17-14-21-12-13-25-24(20-21)28(18-19-31-25)32(29,30)26-11-7-9-22-8-5-6-10-23(22)26;5-3(6)1-2-4(7)8/h5-13,20H,3-4,14-19H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyDWWGTXZTAQYLJF-UHFFFAOYSA-N
MW570.71 g/mol
LogP5.03
Rot. Bonds12

About butanedioic acid;N-[2-(4-naphthalen-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethyl]-N-propylpropan-1-amine

butanedioic acid;N-[2-(4-naphthalen-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethyl]-N-propylpropan-1-amine (PubChem CID 21108213) has the molecular formula C30H38N2O7S and a molecular weight of 570.71 g/mol. Its IUPAC name is butanedioic acid;N-[2-(4-naphthalen-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethyl]-N-propylpropan-1-amine.

Molecular Properties

Compound Namebutanedioic acid;N-[2-(4-naphthalen-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethyl]-N-propylpropan-1-amine
PubChem CID21108213
Molecular FormulaC30H38N2O7S
Molecular Weight570.71 g/mol
Exact Mass570.24
IUPAC Namebutanedioic acid;N-[2-(4-naphthalen-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)CCc1ccc2c(c1)N(S(=O)(=O)c1cccc3ccccc13)CCO2.O=C(O)CCC(=O)O
InChIInChI=1S/C26H32N2O3S.C4H6O4/c1-3-15-27(16-4-2)17-14-21-12-13-25-24(20-21)28(18-19-31-25)32(29,30)26-11-7-9-22-8-5-6-10-23(22)26;5-3(6)1-2-4(7)8/h5-13,20H,3-4,14-19H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyDWWGTXZTAQYLJF-UHFFFAOYSA-N
XLogP5.03
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;N-[2-(4-naphthalen-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethyl]-N-propylpropan-1-amine?
The IUPAC name of butanedioic acid;N-[2-(4-naphthalen-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethyl]-N-propylpropan-1-amine (CID 21108213) is butanedioic acid;N-[2-(4-naphthalen-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethyl]-N-propylpropan-1-amine.
What is the SMILES notation for butanedioic acid;N-[2-(4-naphthalen-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethyl]-N-propylpropan-1-amine?
The canonical SMILES for butanedioic acid;N-[2-(4-naphthalen-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethyl]-N-propylpropan-1-amine is CCCN(CCC)CCc1ccc2c(c1)N(S(=O)(=O)c1cccc3ccccc13)CCO2.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;N-[2-(4-naphthalen-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethyl]-N-propylpropan-1-amine?
The InChIKey is DWWGTXZTAQYLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3S.C4H6O4/c1-3-15-27(16-4-2)17-14-21-12-13-25-24(20-21)28(18-19-31-25)32(29,30)26-11-7-9-22-8-5-6-10-23(22)26;5-3(6)1-2-4(7)8/h5-13,20H,3-4,14-19H2,1-2H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;N-[2-(4-naphthalen-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethyl]-N-propylpropan-1-amine?
butanedioic acid;N-[2-(4-naphthalen-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethyl]-N-propylpropan-1-amine has a molecular weight of 570.71 g/mol, XLogP of 5.03, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;N-[2-(4-naphthalen-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethyl]-N-propylpropan-1-amine is sourced from PubChem (CID 21108213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).