N,N-diethyl-5-(ethylamino)-1-hydroxynaphthalene-2-carboxamide;5-(ethylamino)-1-hydroxy-N,N-dimethylnaphthalene-2-sulfonamide

C31H40N4O5S — CID 91446515

IUPACN,N-diethyl-5-(ethylamino)-1-hydroxynaphthalene-2-carboxamide;5-(ethylamino)-1-hydroxy-N,N-dimethylnaphthalene-2-sulfonamide
SMILESCCNc1cccc2c(O)c(C(=O)N(CC)CC)ccc12.CCNc1cccc2c(O)c(S(=O)(=O)N(C)C)ccc12
InChIInChI=1S/C17H22N2O2.C14H18N2O3S/c1-4-18-15-9-7-8-13-12(15)10-11-14(16(13)20)17(21)19(5-2)6-3;1-4-15-12-7-5-6-11-10(12)8-9-13(14(11)17)20(18,19)16(2)3/h7-11,18,20H,4-6H2,1-3H3;5-9,15,17H,4H2,1-3H3
InChIKeyJIKVAFLQYTXSAW-UHFFFAOYSA-N
MW580.75 g/mol
LogP5.69
Rot. Bonds9

About N,N-diethyl-5-(ethylamino)-1-hydroxynaphthalene-2-carboxamide;5-(ethylamino)-1-hydroxy-N,N-dimethylnaphthalene-2-sulfonamide

N,N-diethyl-5-(ethylamino)-1-hydroxynaphthalene-2-carboxamide;5-(ethylamino)-1-hydroxy-N,N-dimethylnaphthalene-2-sulfonamide (PubChem CID 91446515) has the molecular formula C31H40N4O5S and a molecular weight of 580.75 g/mol. Its IUPAC name is N,N-diethyl-5-(ethylamino)-1-hydroxynaphthalene-2-carboxamide;5-(ethylamino)-1-hydroxy-N,N-dimethylnaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-5-(ethylamino)-1-hydroxynaphthalene-2-carboxamide;5-(ethylamino)-1-hydroxy-N,N-dimethylnaphthalene-2-sulfonamide
PubChem CID91446515
Molecular FormulaC31H40N4O5S
Molecular Weight580.75 g/mol
Exact Mass580.27
IUPAC NameN,N-diethyl-5-(ethylamino)-1-hydroxynaphthalene-2-carboxamide;5-(ethylamino)-1-hydroxy-N,N-dimethylnaphthalene-2-sulfonamide
SMILESCCNc1cccc2c(O)c(C(=O)N(CC)CC)ccc12.CCNc1cccc2c(O)c(S(=O)(=O)N(C)C)ccc12
InChIInChI=1S/C17H22N2O2.C14H18N2O3S/c1-4-18-15-9-7-8-13-12(15)10-11-14(16(13)20)17(21)19(5-2)6-3;1-4-15-12-7-5-6-11-10(12)8-9-13(14(11)17)20(18,19)16(2)3/h7-11,18,20H,4-6H2,1-3H3;5-9,15,17H,4H2,1-3H3
InChIKeyJIKVAFLQYTXSAW-UHFFFAOYSA-N
XLogP5.69
TPSA122.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.75
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-(ethylamino)-1-hydroxynaphthalene-2-carboxamide;5-(ethylamino)-1-hydroxy-N,N-dimethylnaphthalene-2-sulfonamide?
The IUPAC name of N,N-diethyl-5-(ethylamino)-1-hydroxynaphthalene-2-carboxamide;5-(ethylamino)-1-hydroxy-N,N-dimethylnaphthalene-2-sulfonamide (CID 91446515) is N,N-diethyl-5-(ethylamino)-1-hydroxynaphthalene-2-carboxamide;5-(ethylamino)-1-hydroxy-N,N-dimethylnaphthalene-2-sulfonamide.
What is the SMILES notation for N,N-diethyl-5-(ethylamino)-1-hydroxynaphthalene-2-carboxamide;5-(ethylamino)-1-hydroxy-N,N-dimethylnaphthalene-2-sulfonamide?
The canonical SMILES for N,N-diethyl-5-(ethylamino)-1-hydroxynaphthalene-2-carboxamide;5-(ethylamino)-1-hydroxy-N,N-dimethylnaphthalene-2-sulfonamide is CCNc1cccc2c(O)c(C(=O)N(CC)CC)ccc12.CCNc1cccc2c(O)c(S(=O)(=O)N(C)C)ccc12.
What is the InChIKey of N,N-diethyl-5-(ethylamino)-1-hydroxynaphthalene-2-carboxamide;5-(ethylamino)-1-hydroxy-N,N-dimethylnaphthalene-2-sulfonamide?
The InChIKey is JIKVAFLQYTXSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2.C14H18N2O3S/c1-4-18-15-9-7-8-13-12(15)10-11-14(16(13)20)17(21)19(5-2)6-3;1-4-15-12-7-5-6-11-10(12)8-9-13(14(11)17)20(18,19)16(2)3/h7-11,18,20H,4-6H2,1-3H3;5-9,15,17H,4H2,1-3H3.
What are the key properties of N,N-diethyl-5-(ethylamino)-1-hydroxynaphthalene-2-carboxamide;5-(ethylamino)-1-hydroxy-N,N-dimethylnaphthalene-2-sulfonamide?
N,N-diethyl-5-(ethylamino)-1-hydroxynaphthalene-2-carboxamide;5-(ethylamino)-1-hydroxy-N,N-dimethylnaphthalene-2-sulfonamide has a molecular weight of 580.75 g/mol, XLogP of 5.69, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-(ethylamino)-1-hydroxynaphthalene-2-carboxamide;5-(ethylamino)-1-hydroxy-N,N-dimethylnaphthalene-2-sulfonamide is sourced from PubChem (CID 91446515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).