N-[(4R)-4-amino-4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)butan-2-yl]-4-chloro-N-(2-chloro-5-fluorophenyl)benzenesulfonamide

C23H23Cl2FN2O5S — CID 87985851

IUPACN-[(4R)-4-amino-4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)butan-2-yl]-4-chloro-N-(2-chloro-5-fluorophenyl)benzenesulfonamide
SMILESCC(C)Oc1c([C@H](N)CC(C)N(c2cc(F)ccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c(=O)c1=O
InChIInChI=1S/C23H23Cl2FN2O5S/c1-12(2)33-23-20(21(29)22(23)30)18(27)10-13(3)28(19-11-15(26)6-9-17(19)25)34(31,32)16-7-4-14(24)5-8-16/h4-9,11-13,18H,10,27H2,1-3H3/t13?,18-/m1/s1
InChIKeyPIUYIWXECCMWKU-PQJIZZRHSA-N
MW529.42 g/mol
LogP4.19
Rot. Bonds9

About N-[(4R)-4-amino-4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)butan-2-yl]-4-chloro-N-(2-chloro-5-fluorophenyl)benzenesulfonamide

N-[(4R)-4-amino-4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)butan-2-yl]-4-chloro-N-(2-chloro-5-fluorophenyl)benzenesulfonamide (PubChem CID 87985851) has the molecular formula C23H23Cl2FN2O5S and a molecular weight of 529.42 g/mol. Its IUPAC name is N-[(4R)-4-amino-4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)butan-2-yl]-4-chloro-N-(2-chloro-5-fluorophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4R)-4-amino-4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)butan-2-yl]-4-chloro-N-(2-chloro-5-fluorophenyl)benzenesulfonamide
PubChem CID87985851
Molecular FormulaC23H23Cl2FN2O5S
Molecular Weight529.42 g/mol
Exact Mass528.07
IUPAC NameN-[(4R)-4-amino-4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)butan-2-yl]-4-chloro-N-(2-chloro-5-fluorophenyl)benzenesulfonamide
SMILESCC(C)Oc1c([C@H](N)CC(C)N(c2cc(F)ccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c(=O)c1=O
InChIInChI=1S/C23H23Cl2FN2O5S/c1-12(2)33-23-20(21(29)22(23)30)18(27)10-13(3)28(19-11-15(26)6-9-17(19)25)34(31,32)16-7-4-14(24)5-8-16/h4-9,11-13,18H,10,27H2,1-3H3/t13?,18-/m1/s1
InChIKeyPIUYIWXECCMWKU-PQJIZZRHSA-N
XLogP4.19
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.42
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-4-azidopentan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 139932054
4-chloro-N-(2,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 57031982
4-chloro-N-(2,5-difluorophenyl)-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 22275591
N-[(2R)-4-bromobutan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 54340799
4-chloro-N-(2,5-dichlorophenyl)-N-(5-ethylsulfonylpentan-2-yl)benzenesulfonamide
CID 22275618
N-(4-aminobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 22276002
4-chloro-N-(2,5-difluorophenyl)-N-[(2R)-5-methylsulfinylpentan-2-yl]benzenesulfonamide
CID 23401714
(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-3-sulfanylhexanoic acid
CID 87985860
[(2R)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propyl] pyridine-4-carboxylate
CID 141028061
4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-(diethylsulfamoyl)pentan-2-yl]benzenesulfonamide
CID 23401687
4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-(5-fluoro-2-propylphenyl)ethyl]benzenesulfonamide
CID 173210185
4-chloro-N-(2,5-difluorophenyl)-N-[1-(4-fluoro-2-methylphenyl)ethyl]benzenesulfonamide
CID 56981587

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-amino-4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)butan-2-yl]-4-chloro-N-(2-chloro-5-fluorophenyl)benzenesulfonamide?
The IUPAC name of N-[(4R)-4-amino-4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)butan-2-yl]-4-chloro-N-(2-chloro-5-fluorophenyl)benzenesulfonamide (CID 87985851) is N-[(4R)-4-amino-4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)butan-2-yl]-4-chloro-N-(2-chloro-5-fluorophenyl)benzenesulfonamide.
What is the SMILES notation for N-[(4R)-4-amino-4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)butan-2-yl]-4-chloro-N-(2-chloro-5-fluorophenyl)benzenesulfonamide?
The canonical SMILES for N-[(4R)-4-amino-4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)butan-2-yl]-4-chloro-N-(2-chloro-5-fluorophenyl)benzenesulfonamide is CC(C)Oc1c([C@H](N)CC(C)N(c2cc(F)ccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c(=O)c1=O.
What is the InChIKey of N-[(4R)-4-amino-4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)butan-2-yl]-4-chloro-N-(2-chloro-5-fluorophenyl)benzenesulfonamide?
The InChIKey is PIUYIWXECCMWKU-PQJIZZRHSA-N. The full InChI is InChI=1S/C23H23Cl2FN2O5S/c1-12(2)33-23-20(21(29)22(23)30)18(27)10-13(3)28(19-11-15(26)6-9-17(19)25)34(31,32)16-7-4-14(24)5-8-16/h4-9,11-13,18H,10,27H2,1-3H3/t13?,18-/m1/s1.
What are the key properties of N-[(4R)-4-amino-4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)butan-2-yl]-4-chloro-N-(2-chloro-5-fluorophenyl)benzenesulfonamide?
N-[(4R)-4-amino-4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)butan-2-yl]-4-chloro-N-(2-chloro-5-fluorophenyl)benzenesulfonamide has a molecular weight of 529.42 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-amino-4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)butan-2-yl]-4-chloro-N-(2-chloro-5-fluorophenyl)benzenesulfonamide is sourced from PubChem (CID 87985851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).