2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide

C24H23BrF2N4O3S — CID 58509114

IUPAC2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide
SMILESC[C@H](c1ccccc1)N(C)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C24H23BrF2N4O3S/c1-16(17-7-4-3-5-8-17)30(2)24(32)22(10-12-31-11-6-9-19(31)15-28)29-35(33,34)23-20(25)13-18(26)14-21(23)27/h3-9,11,13-14,16,22,29H,10,12H2,1-2H3/t16-,22?/m1/s1
InChIKeyWWRWIJZTPILUDO-XESZBRCGSA-N
MW565.44 g/mol
LogP4.36
Rot. Bonds9

About 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide

2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide (PubChem CID 58509114) has the molecular formula C24H23BrF2N4O3S and a molecular weight of 565.44 g/mol. Its IUPAC name is 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide.

Molecular Properties

Compound Name2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide
PubChem CID58509114
Molecular FormulaC24H23BrF2N4O3S
Molecular Weight565.44 g/mol
Exact Mass564.06
IUPAC Name2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide
SMILESC[C@H](c1ccccc1)N(C)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C24H23BrF2N4O3S/c1-16(17-7-4-3-5-8-17)30(2)24(32)22(10-12-31-11-6-9-19(31)15-28)29-35(33,34)23-20(25)13-18(26)14-21(23)27/h3-9,11,13-14,16,22,29H,10,12H2,1-2H3/t16-,22?/m1/s1
InChIKeyWWRWIJZTPILUDO-XESZBRCGSA-N
XLogP4.36
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide?
The IUPAC name of 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide (CID 58509114) is 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide.
What is the SMILES notation for 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide?
The canonical SMILES for 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide is C[C@H](c1ccccc1)N(C)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1c(F)cc(F)cc1Br.
What is the InChIKey of 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide?
The InChIKey is WWRWIJZTPILUDO-XESZBRCGSA-N. The full InChI is InChI=1S/C24H23BrF2N4O3S/c1-16(17-7-4-3-5-8-17)30(2)24(32)22(10-12-31-11-6-9-19(31)15-28)29-35(33,34)23-20(25)13-18(26)14-21(23)27/h3-9,11,13-14,16,22,29H,10,12H2,1-2H3/t16-,22?/m1/s1.
What are the key properties of 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide?
2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide has a molecular weight of 565.44 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide is sourced from PubChem (CID 58509114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).