N-[(2S)-1-[4-(tert-butylsulfamoyl)-2-chloro-5-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide

C26H33ClFN3O6S — CID 165122401

IUPACN-[(2S)-1-[4-(tert-butylsulfamoyl)-2-chloro-5-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
SMILESCOc1cc(NC(=O)[C@H](CC2CCOCC2)NC(=O)c2ccc(F)cc2)c(Cl)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C26H33ClFN3O6S/c1-26(2,3)31-38(34,35)23-14-19(27)20(15-22(23)36-4)29-25(33)21(13-16-9-11-37-12-10-16)30-24(32)17-5-7-18(28)8-6-17/h5-8,14-16,21,31H,9-13H2,1-4H3,(H,29,33)(H,30,32)/t21-/m0/s1
InChIKeyKMWSDRUBGIPGMH-NRFANRHFSA-N
MW570.08 g/mol
LogP4.12
Rot. Bonds9

About N-[(2S)-1-[4-(tert-butylsulfamoyl)-2-chloro-5-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide

N-[(2S)-1-[4-(tert-butylsulfamoyl)-2-chloro-5-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide (PubChem CID 165122401) has the molecular formula C26H33ClFN3O6S and a molecular weight of 570.08 g/mol. Its IUPAC name is N-[(2S)-1-[4-(tert-butylsulfamoyl)-2-chloro-5-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(tert-butylsulfamoyl)-2-chloro-5-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
PubChem CID165122401
Molecular FormulaC26H33ClFN3O6S
Molecular Weight570.08 g/mol
Exact Mass569.18
IUPAC NameN-[(2S)-1-[4-(tert-butylsulfamoyl)-2-chloro-5-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
SMILESCOc1cc(NC(=O)[C@H](CC2CCOCC2)NC(=O)c2ccc(F)cc2)c(Cl)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C26H33ClFN3O6S/c1-26(2,3)31-38(34,35)23-14-19(27)20(15-22(23)36-4)29-25(33)21(13-16-9-11-37-12-10-16)30-24(32)17-5-7-18(28)8-6-17/h5-8,14-16,21,31H,9-13H2,1-4H3,(H,29,33)(H,30,32)/t21-/m0/s1
InChIKeyKMWSDRUBGIPGMH-NRFANRHFSA-N
XLogP4.12
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.08
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(tert-butylsulfamoyl)-2-chloro-5-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[4-(tert-butylsulfamoyl)-2-chloro-5-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide (CID 165122401) is N-[(2S)-1-[4-(tert-butylsulfamoyl)-2-chloro-5-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(tert-butylsulfamoyl)-2-chloro-5-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[4-(tert-butylsulfamoyl)-2-chloro-5-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide is COc1cc(NC(=O)[C@H](CC2CCOCC2)NC(=O)c2ccc(F)cc2)c(Cl)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of N-[(2S)-1-[4-(tert-butylsulfamoyl)-2-chloro-5-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide?
The InChIKey is KMWSDRUBGIPGMH-NRFANRHFSA-N. The full InChI is InChI=1S/C26H33ClFN3O6S/c1-26(2,3)31-38(34,35)23-14-19(27)20(15-22(23)36-4)29-25(33)21(13-16-9-11-37-12-10-16)30-24(32)17-5-7-18(28)8-6-17/h5-8,14-16,21,31H,9-13H2,1-4H3,(H,29,33)(H,30,32)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(tert-butylsulfamoyl)-2-chloro-5-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide?
N-[(2S)-1-[4-(tert-butylsulfamoyl)-2-chloro-5-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide has a molecular weight of 570.08 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(tert-butylsulfamoyl)-2-chloro-5-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 165122401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).