1-(3,4-difluoro-2-methoxyphenyl)-4-propan-2-yl-N-(2-sulfamoyl-4-pyridinyl)piperazine-2-carboxamide

C20H25F2N5O4S — CID 177192047

IUPAC1-(3,4-difluoro-2-methoxyphenyl)-4-propan-2-yl-N-(2-sulfamoyl-4-pyridinyl)piperazine-2-carboxamide
SMILESCOc1c(N2CCN(C(C)C)CC2C(=O)Nc2ccnc(S(N)(=O)=O)c2)ccc(F)c1F
InChIInChI=1S/C20H25F2N5O4S/c1-12(2)26-8-9-27(15-5-4-14(21)18(22)19(15)31-3)16(11-26)20(28)25-13-6-7-24-17(10-13)32(23,29)30/h4-7,10,12,16H,8-9,11H2,1-3H3,(H2,23,29,30)(H,24,25,28)
InChIKeyJTCDRIFMHWDNEE-UHFFFAOYSA-N
MW469.51 g/mol
LogP1.55
Rot. Bonds6

About 1-(3,4-difluoro-2-methoxyphenyl)-4-propan-2-yl-N-(2-sulfamoyl-4-pyridinyl)piperazine-2-carboxamide

1-(3,4-difluoro-2-methoxyphenyl)-4-propan-2-yl-N-(2-sulfamoyl-4-pyridinyl)piperazine-2-carboxamide (PubChem CID 177192047) has the molecular formula C20H25F2N5O4S and a molecular weight of 469.51 g/mol. Its IUPAC name is 1-(3,4-difluoro-2-methoxyphenyl)-4-propan-2-yl-N-(2-sulfamoyl-4-pyridinyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name1-(3,4-difluoro-2-methoxyphenyl)-4-propan-2-yl-N-(2-sulfamoyl-4-pyridinyl)piperazine-2-carboxamide
PubChem CID177192047
Molecular FormulaC20H25F2N5O4S
Molecular Weight469.51 g/mol
Exact Mass469.16
IUPAC Name1-(3,4-difluoro-2-methoxyphenyl)-4-propan-2-yl-N-(2-sulfamoyl-4-pyridinyl)piperazine-2-carboxamide
SMILESCOc1c(N2CCN(C(C)C)CC2C(=O)Nc2ccnc(S(N)(=O)=O)c2)ccc(F)c1F
InChIInChI=1S/C20H25F2N5O4S/c1-12(2)26-8-9-27(15-5-4-14(21)18(22)19(15)31-3)16(11-26)20(28)25-13-6-7-24-17(10-13)32(23,29)30/h4-7,10,12,16H,8-9,11H2,1-3H3,(H2,23,29,30)(H,24,25,28)
InChIKeyJTCDRIFMHWDNEE-UHFFFAOYSA-N
XLogP1.55
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluoro-2-methoxyphenyl)-4-propan-2-yl-N-(2-sulfamoyl-4-pyridinyl)piperazine-2-carboxamide?
The IUPAC name of 1-(3,4-difluoro-2-methoxyphenyl)-4-propan-2-yl-N-(2-sulfamoyl-4-pyridinyl)piperazine-2-carboxamide (CID 177192047) is 1-(3,4-difluoro-2-methoxyphenyl)-4-propan-2-yl-N-(2-sulfamoyl-4-pyridinyl)piperazine-2-carboxamide.
What is the SMILES notation for 1-(3,4-difluoro-2-methoxyphenyl)-4-propan-2-yl-N-(2-sulfamoyl-4-pyridinyl)piperazine-2-carboxamide?
The canonical SMILES for 1-(3,4-difluoro-2-methoxyphenyl)-4-propan-2-yl-N-(2-sulfamoyl-4-pyridinyl)piperazine-2-carboxamide is COc1c(N2CCN(C(C)C)CC2C(=O)Nc2ccnc(S(N)(=O)=O)c2)ccc(F)c1F.
What is the InChIKey of 1-(3,4-difluoro-2-methoxyphenyl)-4-propan-2-yl-N-(2-sulfamoyl-4-pyridinyl)piperazine-2-carboxamide?
The InChIKey is JTCDRIFMHWDNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O4S/c1-12(2)26-8-9-27(15-5-4-14(21)18(22)19(15)31-3)16(11-26)20(28)25-13-6-7-24-17(10-13)32(23,29)30/h4-7,10,12,16H,8-9,11H2,1-3H3,(H2,23,29,30)(H,24,25,28).
What are the key properties of 1-(3,4-difluoro-2-methoxyphenyl)-4-propan-2-yl-N-(2-sulfamoyl-4-pyridinyl)piperazine-2-carboxamide?
1-(3,4-difluoro-2-methoxyphenyl)-4-propan-2-yl-N-(2-sulfamoyl-4-pyridinyl)piperazine-2-carboxamide has a molecular weight of 469.51 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluoro-2-methoxyphenyl)-4-propan-2-yl-N-(2-sulfamoyl-4-pyridinyl)piperazine-2-carboxamide is sourced from PubChem (CID 177192047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).