1-[3-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-diazinan-1-yl]-2-pyrrolidin-1-ylethanone

C23H29N3O4S — CID 5298657

IUPAC1-[3-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-diazinan-1-yl]-2-pyrrolidin-1-ylethanone
SMILESCOc1ccc(C2N(C(=O)CN3CCCC3)CCCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H29N3O4S/c1-30-20-12-10-19(11-13-20)23-25(22(27)18-24-14-5-6-15-24)16-7-17-26(23)31(28,29)21-8-3-2-4-9-21/h2-4,8-13,23H,5-7,14-18H2,1H3
InChIKeyNPGSJLDIAVZVJF-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.71
Rot. Bonds6

About 1-[3-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-diazinan-1-yl]-2-pyrrolidin-1-ylethanone

1-[3-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-diazinan-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 5298657) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-diazinan-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-diazinan-1-yl]-2-pyrrolidin-1-ylethanone
PubChem CID5298657
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name1-[3-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-diazinan-1-yl]-2-pyrrolidin-1-ylethanone
SMILESCOc1ccc(C2N(C(=O)CN3CCCC3)CCCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H29N3O4S/c1-30-20-12-10-19(11-13-20)23-25(22(27)18-24-14-5-6-15-24)16-7-17-26(23)31(28,29)21-8-3-2-4-9-21/h2-4,8-13,23H,5-7,14-18H2,1H3
InChIKeyNPGSJLDIAVZVJF-UHFFFAOYSA-N
XLogP2.71
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-diazinan-1-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[3-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-diazinan-1-yl]-2-pyrrolidin-1-ylethanone (CID 5298657) is 1-[3-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-diazinan-1-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[3-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-diazinan-1-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[3-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-diazinan-1-yl]-2-pyrrolidin-1-ylethanone is COc1ccc(C2N(C(=O)CN3CCCC3)CCCN2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-diazinan-1-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is NPGSJLDIAVZVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-30-20-12-10-19(11-13-20)23-25(22(27)18-24-14-5-6-15-24)16-7-17-26(23)31(28,29)21-8-3-2-4-9-21/h2-4,8-13,23H,5-7,14-18H2,1H3.
What are the key properties of 1-[3-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-diazinan-1-yl]-2-pyrrolidin-1-ylethanone?
1-[3-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-diazinan-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 443.57 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-diazinan-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 5298657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).