4-[2-bromo-6-(3-ethylmorpholin-4-yl)-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]oxane-4-sulfonamide

C32H40BrN3O6S — CID 138688413

IUPAC4-[2-bromo-6-(3-ethylmorpholin-4-yl)-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]oxane-4-sulfonamide
SMILESCCC1COCCN1c1cc(C2(S(=O)(=O)N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)CCOCC2)cc(Br)n1
InChIInChI=1S/C32H40BrN3O6S/c1-4-27-23-42-18-15-36(27)31-20-26(19-30(33)34-31)32(13-16-41-17-14-32)43(37,38)35(21-24-5-9-28(39-2)10-6-24)22-25-7-11-29(40-3)12-8-25/h5-12,19-20,27H,4,13-18,21-23H2,1-3H3
InChIKeyBVDPYWVEJADNRJ-UHFFFAOYSA-N
MW674.66 g/mol
LogP5.51
Rot. Bonds11

About 4-[2-bromo-6-(3-ethylmorpholin-4-yl)-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]oxane-4-sulfonamide

4-[2-bromo-6-(3-ethylmorpholin-4-yl)-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]oxane-4-sulfonamide (PubChem CID 138688413) has the molecular formula C32H40BrN3O6S and a molecular weight of 674.66 g/mol. Its IUPAC name is 4-[2-bromo-6-(3-ethylmorpholin-4-yl)-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]oxane-4-sulfonamide.

Molecular Properties

Compound Name4-[2-bromo-6-(3-ethylmorpholin-4-yl)-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]oxane-4-sulfonamide
PubChem CID138688413
Molecular FormulaC32H40BrN3O6S
Molecular Weight674.66 g/mol
Exact Mass673.18
IUPAC Name4-[2-bromo-6-(3-ethylmorpholin-4-yl)-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]oxane-4-sulfonamide
SMILESCCC1COCCN1c1cc(C2(S(=O)(=O)N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)CCOCC2)cc(Br)n1
InChIInChI=1S/C32H40BrN3O6S/c1-4-27-23-42-18-15-36(27)31-20-26(19-30(33)34-31)32(13-16-41-17-14-32)43(37,38)35(21-24-5-9-28(39-2)10-6-24)22-25-7-11-29(40-3)12-8-25/h5-12,19-20,27H,4,13-18,21-23H2,1-3H3
InChIKeyBVDPYWVEJADNRJ-UHFFFAOYSA-N
XLogP5.51
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.66
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-6-(3-ethylmorpholin-4-yl)-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]oxane-4-sulfonamide?
The IUPAC name of 4-[2-bromo-6-(3-ethylmorpholin-4-yl)-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]oxane-4-sulfonamide (CID 138688413) is 4-[2-bromo-6-(3-ethylmorpholin-4-yl)-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]oxane-4-sulfonamide.
What is the SMILES notation for 4-[2-bromo-6-(3-ethylmorpholin-4-yl)-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]oxane-4-sulfonamide?
The canonical SMILES for 4-[2-bromo-6-(3-ethylmorpholin-4-yl)-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]oxane-4-sulfonamide is CCC1COCCN1c1cc(C2(S(=O)(=O)N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)CCOCC2)cc(Br)n1.
What is the InChIKey of 4-[2-bromo-6-(3-ethylmorpholin-4-yl)-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]oxane-4-sulfonamide?
The InChIKey is BVDPYWVEJADNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40BrN3O6S/c1-4-27-23-42-18-15-36(27)31-20-26(19-30(33)34-31)32(13-16-41-17-14-32)43(37,38)35(21-24-5-9-28(39-2)10-6-24)22-25-7-11-29(40-3)12-8-25/h5-12,19-20,27H,4,13-18,21-23H2,1-3H3.
What are the key properties of 4-[2-bromo-6-(3-ethylmorpholin-4-yl)-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]oxane-4-sulfonamide?
4-[2-bromo-6-(3-ethylmorpholin-4-yl)-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]oxane-4-sulfonamide has a molecular weight of 674.66 g/mol, XLogP of 5.51, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-6-(3-ethylmorpholin-4-yl)-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]oxane-4-sulfonamide is sourced from PubChem (CID 138688413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).