4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(methylamino)ethoxy]phenyl]sulfonylbenzamide

C28H31F2N3O6S — CID 176878900

IUPAC4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(methylamino)ethoxy]phenyl]sulfonylbenzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(OCCNC)cc2)c(F)c1F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C28H31F2N3O6S/c1-3-24(23-12-8-20(16-32-23)38-17-18-4-5-18)39-25-13-11-22(26(29)27(25)30)28(34)33-40(35,36)21-9-6-19(7-10-21)37-15-14-31-2/h6-13,16,18,24,31H,3-5,14-15,17H2,1-2H3,(H,33,34)/t24-/m1/s1
InChIKeyDRHVSQMWGHSLTM-XMMPIXPASA-N
MW575.63 g/mol
LogP4.40
Rot. Bonds14

About 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(methylamino)ethoxy]phenyl]sulfonylbenzamide

4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(methylamino)ethoxy]phenyl]sulfonylbenzamide (PubChem CID 176878900) has the molecular formula C28H31F2N3O6S and a molecular weight of 575.63 g/mol. Its IUPAC name is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(methylamino)ethoxy]phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(methylamino)ethoxy]phenyl]sulfonylbenzamide
PubChem CID176878900
Molecular FormulaC28H31F2N3O6S
Molecular Weight575.63 g/mol
Exact Mass575.19
IUPAC Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(methylamino)ethoxy]phenyl]sulfonylbenzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(OCCNC)cc2)c(F)c1F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C28H31F2N3O6S/c1-3-24(23-12-8-20(16-32-23)38-17-18-4-5-18)39-25-13-11-22(26(29)27(25)30)28(34)33-40(35,36)21-9-6-19(7-10-21)37-15-14-31-2/h6-13,16,18,24,31H,3-5,14-15,17H2,1-2H3,(H,33,34)/t24-/m1/s1
InChIKeyDRHVSQMWGHSLTM-XMMPIXPASA-N
XLogP4.40
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.63
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(methylamino)ethoxy]phenyl]sulfonylbenzamide?
The IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(methylamino)ethoxy]phenyl]sulfonylbenzamide (CID 176878900) is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(methylamino)ethoxy]phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(methylamino)ethoxy]phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(methylamino)ethoxy]phenyl]sulfonylbenzamide is CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(OCCNC)cc2)c(F)c1F)c1ccc(OCC2CC2)cn1.
What is the InChIKey of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(methylamino)ethoxy]phenyl]sulfonylbenzamide?
The InChIKey is DRHVSQMWGHSLTM-XMMPIXPASA-N. The full InChI is InChI=1S/C28H31F2N3O6S/c1-3-24(23-12-8-20(16-32-23)38-17-18-4-5-18)39-25-13-11-22(26(29)27(25)30)28(34)33-40(35,36)21-9-6-19(7-10-21)37-15-14-31-2/h6-13,16,18,24,31H,3-5,14-15,17H2,1-2H3,(H,33,34)/t24-/m1/s1.
What are the key properties of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(methylamino)ethoxy]phenyl]sulfonylbenzamide?
4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(methylamino)ethoxy]phenyl]sulfonylbenzamide has a molecular weight of 575.63 g/mol, XLogP of 4.40, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(methylamino)ethoxy]phenyl]sulfonylbenzamide is sourced from PubChem (CID 176878900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).