2-amino-4,6-dichloro-N-[1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]benzenesulfonamide

C23H22Cl2FN5O2S — CID 68571448

IUPAC2-amino-4,6-dichloro-N-[1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]benzenesulfonamide
SMILESCCC(CNc1ccc2c(cnn2-c2ccc(F)cc2)c1)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl
InChIInChI=1S/C23H22Cl2FN5O2S/c1-2-17(30-34(32,33)23-20(25)10-15(24)11-21(23)27)13-28-18-5-8-22-14(9-18)12-29-31(22)19-6-3-16(26)4-7-19/h3-12,17,28,30H,2,13,27H2,1H3
InChIKeyQWTYOFRWASSYAB-UHFFFAOYSA-N
MW522.43 g/mol
LogP5.22
Rot. Bonds8

About 2-amino-4,6-dichloro-N-[1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]benzenesulfonamide

2-amino-4,6-dichloro-N-[1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]benzenesulfonamide (PubChem CID 68571448) has the molecular formula C23H22Cl2FN5O2S and a molecular weight of 522.43 g/mol. Its IUPAC name is 2-amino-4,6-dichloro-N-[1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4,6-dichloro-N-[1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]benzenesulfonamide
PubChem CID68571448
Molecular FormulaC23H22Cl2FN5O2S
Molecular Weight522.43 g/mol
Exact Mass521.09
IUPAC Name2-amino-4,6-dichloro-N-[1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]benzenesulfonamide
SMILESCCC(CNc1ccc2c(cnn2-c2ccc(F)cc2)c1)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl
InChIInChI=1S/C23H22Cl2FN5O2S/c1-2-17(30-34(32,33)23-20(25)10-15(24)11-21(23)27)13-28-18-5-8-22-14(9-18)12-29-31(22)19-6-3-16(26)4-7-19/h3-12,17,28,30H,2,13,27H2,1H3
InChIKeyQWTYOFRWASSYAB-UHFFFAOYSA-N
XLogP5.22
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.43
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)-N-(1H-indazol-5-yl)propanamide
CID 23401811
2,4,6-trichloro-N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide
CID 24816242
2,4,6-trichloro-N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide
CID 24816243
2,4-dichloro-N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]-6-methylbenzenesulfonamide
CID 24816244
N-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 24850249
2-Amino-4,6-dichloro-N-{2,2,2-trifluoro-1-[1-(4-fluorophenyl)-1H-indazol-5-yl]ethyl}benzenesulfonamide
CID 24960192
N-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25161311
2-amino-4,6-dichloro-N-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]benzenesulfonamide
CID 25161314
2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1H-pyrazol-5-yl)indol-1-yl]propan-2-yl]benzenesulfonamide
CID 57473997
2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1H-pyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide
CID 57474000
2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1-methylpyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide
CID 57474001
N-((S)-1-{[1-(4-fluorophenyl)-1H-indazol-5-ylamino]methyl}propyl)-2-nitrobenzenesulfonamide
CID 59235729

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,6-dichloro-N-[1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]benzenesulfonamide?
The IUPAC name of 2-amino-4,6-dichloro-N-[1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]benzenesulfonamide (CID 68571448) is 2-amino-4,6-dichloro-N-[1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4,6-dichloro-N-[1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-amino-4,6-dichloro-N-[1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]benzenesulfonamide is CCC(CNc1ccc2c(cnn2-c2ccc(F)cc2)c1)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl.
What is the InChIKey of 2-amino-4,6-dichloro-N-[1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]benzenesulfonamide?
The InChIKey is QWTYOFRWASSYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2FN5O2S/c1-2-17(30-34(32,33)23-20(25)10-15(24)11-21(23)27)13-28-18-5-8-22-14(9-18)12-29-31(22)19-6-3-16(26)4-7-19/h3-12,17,28,30H,2,13,27H2,1H3.
What are the key properties of 2-amino-4,6-dichloro-N-[1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]benzenesulfonamide?
2-amino-4,6-dichloro-N-[1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]benzenesulfonamide has a molecular weight of 522.43 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,6-dichloro-N-[1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 68571448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).