acetic acid;1H-azepine;butanamide;naphthalene-2-sulfonamide

C24H33N3O7S — CID 159730690

IUPACacetic acid;1H-azepine;butanamide;naphthalene-2-sulfonamide
SMILESC1=CC=CNC=C1.CC(=O)O.CC(=O)O.CCCC(N)=O.NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C10H9NO2S.C6H7N.C4H9NO.2C2H4O2/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;1-2-4-6-7-5-3-1;1-2-3-4(5)6;2*1-2(3)4/h1-7H,(H2,11,12,13);1-7H;2-3H2,1H3,(H2,5,6);2*1H3,(H,3,4)
InChIKeyLGBVPXOGUVJNRH-UHFFFAOYSA-N
MW507.61 g/mol
LogP3.11
Rot. Bonds3

About acetic acid;1H-azepine;butanamide;naphthalene-2-sulfonamide

acetic acid;1H-azepine;butanamide;naphthalene-2-sulfonamide (PubChem CID 159730690) has the molecular formula C24H33N3O7S and a molecular weight of 507.61 g/mol. Its IUPAC name is acetic acid;1H-azepine;butanamide;naphthalene-2-sulfonamide.

Molecular Properties

Compound Nameacetic acid;1H-azepine;butanamide;naphthalene-2-sulfonamide
PubChem CID159730690
Molecular FormulaC24H33N3O7S
Molecular Weight507.61 g/mol
Exact Mass507.20
IUPAC Nameacetic acid;1H-azepine;butanamide;naphthalene-2-sulfonamide
SMILESC1=CC=CNC=C1.CC(=O)O.CC(=O)O.CCCC(N)=O.NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C10H9NO2S.C6H7N.C4H9NO.2C2H4O2/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;1-2-4-6-7-5-3-1;1-2-3-4(5)6;2*1-2(3)4/h1-7H,(H2,11,12,13);1-7H;2-3H2,1H3,(H2,5,6);2*1H3,(H,3,4)
InChIKeyLGBVPXOGUVJNRH-UHFFFAOYSA-N
XLogP3.11
TPSA189.88 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1H-azepine;butanamide;naphthalene-2-sulfonamide?
The IUPAC name of acetic acid;1H-azepine;butanamide;naphthalene-2-sulfonamide (CID 159730690) is acetic acid;1H-azepine;butanamide;naphthalene-2-sulfonamide.
What is the SMILES notation for acetic acid;1H-azepine;butanamide;naphthalene-2-sulfonamide?
The canonical SMILES for acetic acid;1H-azepine;butanamide;naphthalene-2-sulfonamide is C1=CC=CNC=C1.CC(=O)O.CC(=O)O.CCCC(N)=O.NS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of acetic acid;1H-azepine;butanamide;naphthalene-2-sulfonamide?
The InChIKey is LGBVPXOGUVJNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S.C6H7N.C4H9NO.2C2H4O2/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;1-2-4-6-7-5-3-1;1-2-3-4(5)6;2*1-2(3)4/h1-7H,(H2,11,12,13);1-7H;2-3H2,1H3,(H2,5,6);2*1H3,(H,3,4).
What are the key properties of acetic acid;1H-azepine;butanamide;naphthalene-2-sulfonamide?
acetic acid;1H-azepine;butanamide;naphthalene-2-sulfonamide has a molecular weight of 507.61 g/mol, XLogP of 3.11, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1H-azepine;butanamide;naphthalene-2-sulfonamide is sourced from PubChem (CID 159730690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).