(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(methyl)sulfamoyl]carbamoylamino]-N-methylpropanamide

C21H23F2N5O4S2 — CID 122648092

IUPAC(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(methyl)sulfamoyl]carbamoylamino]-N-methylpropanamide
SMILESCCN(C)S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1ccc2scnc2c1
InChIInChI=1S/C21H23F2N5O4S2/c1-4-27(2)34(31,32)26-21(30)25-18(9-13-7-14(22)10-15(23)8-13)20(29)28(3)16-5-6-19-17(11-16)24-12-33-19/h5-8,10-12,18H,4,9H2,1-3H3,(H2,25,26,30)/t18-/m0/s1
InChIKeyMYROYEUQVICTMC-SFHVURJKSA-N
MW511.58 g/mol
LogP2.64
Rot. Bonds8

About (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(methyl)sulfamoyl]carbamoylamino]-N-methylpropanamide

(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(methyl)sulfamoyl]carbamoylamino]-N-methylpropanamide (PubChem CID 122648092) has the molecular formula C21H23F2N5O4S2 and a molecular weight of 511.58 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(methyl)sulfamoyl]carbamoylamino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(methyl)sulfamoyl]carbamoylamino]-N-methylpropanamide
PubChem CID122648092
Molecular FormulaC21H23F2N5O4S2
Molecular Weight511.58 g/mol
Exact Mass511.12
IUPAC Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(methyl)sulfamoyl]carbamoylamino]-N-methylpropanamide
SMILESCCN(C)S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1ccc2scnc2c1
InChIInChI=1S/C21H23F2N5O4S2/c1-4-27(2)34(31,32)26-21(30)25-18(9-13-7-14(22)10-15(23)8-13)20(29)28(3)16-5-6-19-17(11-16)24-12-33-19/h5-8,10-12,18H,4,9H2,1-3H3,(H2,25,26,30)/t18-/m0/s1
InChIKeyMYROYEUQVICTMC-SFHVURJKSA-N
XLogP2.64
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(methyl)sulfamoyl]carbamoylamino]-N-methylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(methyl)sulfamoyl]carbamoylamino]-N-methylpropanamide (CID 122648092) is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(methyl)sulfamoyl]carbamoylamino]-N-methylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(methyl)sulfamoyl]carbamoylamino]-N-methylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(methyl)sulfamoyl]carbamoylamino]-N-methylpropanamide is CCN(C)S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1ccc2scnc2c1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(methyl)sulfamoyl]carbamoylamino]-N-methylpropanamide?
The InChIKey is MYROYEUQVICTMC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23F2N5O4S2/c1-4-27(2)34(31,32)26-21(30)25-18(9-13-7-14(22)10-15(23)8-13)20(29)28(3)16-5-6-19-17(11-16)24-12-33-19/h5-8,10-12,18H,4,9H2,1-3H3,(H2,25,26,30)/t18-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(methyl)sulfamoyl]carbamoylamino]-N-methylpropanamide?
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(methyl)sulfamoyl]carbamoylamino]-N-methylpropanamide has a molecular weight of 511.58 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[ethyl(methyl)sulfamoyl]carbamoylamino]-N-methylpropanamide is sourced from PubChem (CID 122648092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).