N-[4-[2-(cyclopropylamino)ethoxy]phenyl]sulfonyl-4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluorobenzamide

C30H33F2N3O6S — CID 176879139

IUPACN-[4-[2-(cyclopropylamino)ethoxy]phenyl]sulfonyl-4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluorobenzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(OCCNC3CC3)cc2)c(F)c1F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C30H33F2N3O6S/c1-2-26(25-13-9-22(17-34-25)40-18-19-3-4-19)41-27-14-12-24(28(31)29(27)32)30(36)35-42(37,38)23-10-7-21(8-11-23)39-16-15-33-20-5-6-20/h7-14,17,19-20,26,33H,2-6,15-16,18H2,1H3,(H,35,36)/t26-/m1/s1
InChIKeyWXXJIRWASISJCY-AREMUKBSSA-N
MW601.67 g/mol
LogP4.93
Rot. Bonds15

About N-[4-[2-(cyclopropylamino)ethoxy]phenyl]sulfonyl-4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluorobenzamide

N-[4-[2-(cyclopropylamino)ethoxy]phenyl]sulfonyl-4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluorobenzamide (PubChem CID 176879139) has the molecular formula C30H33F2N3O6S and a molecular weight of 601.67 g/mol. Its IUPAC name is N-[4-[2-(cyclopropylamino)ethoxy]phenyl]sulfonyl-4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[2-(cyclopropylamino)ethoxy]phenyl]sulfonyl-4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluorobenzamide
PubChem CID176879139
Molecular FormulaC30H33F2N3O6S
Molecular Weight601.67 g/mol
Exact Mass601.21
IUPAC NameN-[4-[2-(cyclopropylamino)ethoxy]phenyl]sulfonyl-4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluorobenzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(OCCNC3CC3)cc2)c(F)c1F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C30H33F2N3O6S/c1-2-26(25-13-9-22(17-34-25)40-18-19-3-4-19)41-27-14-12-24(28(31)29(27)32)30(36)35-42(37,38)23-10-7-21(8-11-23)39-16-15-33-20-5-6-20/h7-14,17,19-20,26,33H,2-6,15-16,18H2,1H3,(H,35,36)/t26-/m1/s1
InChIKeyWXXJIRWASISJCY-AREMUKBSSA-N
XLogP4.93
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.67
LogP ≤ 54.93
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 N-[4-[2-(cyclopropylamino)ethoxy]phenyl]sulfonyl-4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluorobenzamide?
The IUPAC name of N-[4-[2-(cyclopropylamino)ethoxy]phenyl]sulfonyl-4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluorobenzamide (CID 176879139) is N-[4-[2-(cyclopropylamino)ethoxy]phenyl]sulfonyl-4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluorobenzamide.
What is the SMILES notation for N-[4-[2-(cyclopropylamino)ethoxy]phenyl]sulfonyl-4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluorobenzamide?
The canonical SMILES for N-[4-[2-(cyclopropylamino)ethoxy]phenyl]sulfonyl-4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluorobenzamide is CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(OCCNC3CC3)cc2)c(F)c1F)c1ccc(OCC2CC2)cn1.
What is the InChIKey of N-[4-[2-(cyclopropylamino)ethoxy]phenyl]sulfonyl-4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluorobenzamide?
The InChIKey is WXXJIRWASISJCY-AREMUKBSSA-N. The full InChI is InChI=1S/C30H33F2N3O6S/c1-2-26(25-13-9-22(17-34-25)40-18-19-3-4-19)41-27-14-12-24(28(31)29(27)32)30(36)35-42(37,38)23-10-7-21(8-11-23)39-16-15-33-20-5-6-20/h7-14,17,19-20,26,33H,2-6,15-16,18H2,1H3,(H,35,36)/t26-/m1/s1.
What are the key properties of N-[4-[2-(cyclopropylamino)ethoxy]phenyl]sulfonyl-4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluorobenzamide?
N-[4-[2-(cyclopropylamino)ethoxy]phenyl]sulfonyl-4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluorobenzamide has a molecular weight of 601.67 g/mol, XLogP of 4.93, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(cyclopropylamino)ethoxy]phenyl]sulfonyl-4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluorobenzamide is sourced from PubChem (CID 176879139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).