propan-2-yl (3S)-4-acetyl-7-[4-(2-aminoethylsulfonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C23H29N3O5S — CID 118317800

IUPACpropan-2-yl (3S)-4-acetyl-7-[4-(2-aminoethylsulfonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3ccc(S(=O)(=O)CCN)cc3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C23H29N3O5S/c1-15(2)31-23(28)25-14-16(3)26(17(4)27)21-10-7-19(13-22(21)25)18-5-8-20(9-6-18)32(29,30)12-11-24/h5-10,13,15-16H,11-12,14,24H2,1-4H3/t16-/m0/s1
InChIKeyYHJDLEHWARBNRT-INIZCTEOSA-N
MW459.57 g/mol
LogP3.19
Rot. Bonds5

About propan-2-yl (3S)-4-acetyl-7-[4-(2-aminoethylsulfonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-acetyl-7-[4-(2-aminoethylsulfonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118317800) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-7-[4-(2-aminoethylsulfonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-7-[4-(2-aminoethylsulfonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118317800
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Namepropan-2-yl (3S)-4-acetyl-7-[4-(2-aminoethylsulfonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3ccc(S(=O)(=O)CCN)cc3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C23H29N3O5S/c1-15(2)31-23(28)25-14-16(3)26(17(4)27)21-10-7-19(13-22(21)25)18-5-8-20(9-6-18)32(29,30)12-11-24/h5-10,13,15-16H,11-12,14,24H2,1-4H3/t16-/m0/s1
InChIKeyYHJDLEHWARBNRT-INIZCTEOSA-N
XLogP3.19
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-acetyl-7-[4-(2-aminoethylsulfonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-acetyl-7-[4-(2-aminoethylsulfonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118317800) is propan-2-yl (3S)-4-acetyl-7-[4-(2-aminoethylsulfonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-acetyl-7-[4-(2-aminoethylsulfonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-acetyl-7-[4-(2-aminoethylsulfonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3ccc(S(=O)(=O)CCN)cc3)cc2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of propan-2-yl (3S)-4-acetyl-7-[4-(2-aminoethylsulfonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is YHJDLEHWARBNRT-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-15(2)31-23(28)25-14-16(3)26(17(4)27)21-10-7-19(13-22(21)25)18-5-8-20(9-6-18)32(29,30)12-11-24/h5-10,13,15-16H,11-12,14,24H2,1-4H3/t16-/m0/s1.
What are the key properties of propan-2-yl (3S)-4-acetyl-7-[4-(2-aminoethylsulfonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-acetyl-7-[4-(2-aminoethylsulfonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-acetyl-7-[4-(2-aminoethylsulfonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118317800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).