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

C32H38F2N4O6S — CID 176878770

IUPAC4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonylbenzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(OCCN3CCN(C)CC3)cc2)c(F)c1F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C32H38F2N4O6S/c1-3-28(27-12-8-24(20-35-27)43-21-22-4-5-22)44-29-13-11-26(30(33)31(29)34)32(39)36-45(40,41)25-9-6-23(7-10-25)42-19-18-38-16-14-37(2)15-17-38/h6-13,20,22,28H,3-5,14-19,21H2,1-2H3,(H,36,39)/t28-/m1/s1
InChIKeySDOGUBWIPJYHES-MUUNZHRXSA-N
MW644.74 g/mol
LogP4.42
Rot. Bonds14

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

4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonylbenzamide (PubChem CID 176878770) has the molecular formula C32H38F2N4O6S and a molecular weight of 644.74 g/mol. Its IUPAC name is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonylbenzamide
PubChem CID176878770
Molecular FormulaC32H38F2N4O6S
Molecular Weight644.74 g/mol
Exact Mass644.25
IUPAC Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonylbenzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(OCCN3CCN(C)CC3)cc2)c(F)c1F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C32H38F2N4O6S/c1-3-28(27-12-8-24(20-35-27)43-21-22-4-5-22)44-29-13-11-26(30(33)31(29)34)32(39)36-45(40,41)25-9-6-23(7-10-25)42-19-18-38-16-14-37(2)15-17-38/h6-13,20,22,28H,3-5,14-19,21H2,1-2H3,(H,36,39)/t28-/m1/s1
InChIKeySDOGUBWIPJYHES-MUUNZHRXSA-N
XLogP4.42
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.74
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonylbenzamide?
The IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonylbenzamide (CID 176878770) is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonylbenzamide is CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(OCCN3CCN(C)CC3)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-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonylbenzamide?
The InChIKey is SDOGUBWIPJYHES-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H38F2N4O6S/c1-3-28(27-12-8-24(20-35-27)43-21-22-4-5-22)44-29-13-11-26(30(33)31(29)34)32(39)36-45(40,41)25-9-6-23(7-10-25)42-19-18-38-16-14-37(2)15-17-38/h6-13,20,22,28H,3-5,14-19,21H2,1-2H3,(H,36,39)/t28-/m1/s1.
What are the key properties of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonylbenzamide?
4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonylbenzamide has a molecular weight of 644.74 g/mol, XLogP of 4.42, 14 rotatable bonds, 1 hydrogen bond donors, and 9 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-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonylbenzamide is sourced from PubChem (CID 176878770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).