4-[[(2S,3R)-3-amino-2-[(1-aminocyclobutyl)methyl]butyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

C20H26ClF2N5O2S — CID 146629959

IUPAC4-[[(2S,3R)-3-amino-2-[(1-aminocyclobutyl)methyl]butyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESC[C@@H](N)[C@H](CNc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1Cl)CC1(N)CCC1
InChIInChI=1S/C20H26ClF2N5O2S/c1-12(24)13(10-20(25)6-3-7-20)11-26-16-9-15(22)17(8-14(16)21)31(29,30)28-19-5-2-4-18(23)27-19/h2,4-5,8-9,12-13,26H,3,6-7,10-11,24-25H2,1H3,(H,27,28)/t12-,13+/m1/s1
InChIKeyWHZWLWFTZYCRCM-OLZOCXBDSA-N
MW473.98 g/mol
LogP3.46
Rot. Bonds9

About 4-[[(2S,3R)-3-amino-2-[(1-aminocyclobutyl)methyl]butyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

4-[[(2S,3R)-3-amino-2-[(1-aminocyclobutyl)methyl]butyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 146629959) has the molecular formula C20H26ClF2N5O2S and a molecular weight of 473.98 g/mol. Its IUPAC name is 4-[[(2S,3R)-3-amino-2-[(1-aminocyclobutyl)methyl]butyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(2S,3R)-3-amino-2-[(1-aminocyclobutyl)methyl]butyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID146629959
Molecular FormulaC20H26ClF2N5O2S
Molecular Weight473.98 g/mol
Exact Mass473.15
IUPAC Name4-[[(2S,3R)-3-amino-2-[(1-aminocyclobutyl)methyl]butyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESC[C@@H](N)[C@H](CNc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1Cl)CC1(N)CCC1
InChIInChI=1S/C20H26ClF2N5O2S/c1-12(24)13(10-20(25)6-3-7-20)11-26-16-9-15(22)17(8-14(16)21)31(29,30)28-19-5-2-4-18(23)27-19/h2,4-5,8-9,12-13,26H,3,6-7,10-11,24-25H2,1H3,(H,27,28)/t12-,13+/m1/s1
InChIKeyWHZWLWFTZYCRCM-OLZOCXBDSA-N
XLogP3.46
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[[(2S,3R)-3-amino-2-[(1-aminocyclobutyl)methyl]butyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 116812616
2-fluoro-N-(6-fluoro-2-pyridinyl)-5-methyl-4-(methylamino)benzenesulfonamide
CID 155278636
5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]benzenesulfonamide
CID 177006179
5-amino-4-bromo-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 116812605
4-chloro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 104821539
2-[[(5R)-5-amino-4-[[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)anilino]methyl]-2,2-dimethylhexyl]amino]acetic acid
CID 146629863
2-chloro-5-[(6-fluoro-2-pyridinyl)sulfamoyl]benzoic acid
CID 116812704
5-chloro-4-[(4,5-dichloro-3,3-dimethyl-2-oxopyrrolo[2,3-c]pyridin-1-yl)methyl]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 145181955
N-(6-fluoro-2-pyridinyl)-3,4-dimethylbenzenesulfonamide
CID 104821551
ethyl 2-[(6-fluoro-2-pyridinyl)sulfamoyl]acetate
CID 104821537
5-amino-2-bromo-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 116812591
4-tert-butyl-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 104821544

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R)-3-amino-2-[(1-aminocyclobutyl)methyl]butyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 4-[[(2S,3R)-3-amino-2-[(1-aminocyclobutyl)methyl]butyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 146629959) is 4-[[(2S,3R)-3-amino-2-[(1-aminocyclobutyl)methyl]butyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 4-[[(2S,3R)-3-amino-2-[(1-aminocyclobutyl)methyl]butyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 4-[[(2S,3R)-3-amino-2-[(1-aminocyclobutyl)methyl]butyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is C[C@@H](N)[C@H](CNc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1Cl)CC1(N)CCC1.
What is the InChIKey of 4-[[(2S,3R)-3-amino-2-[(1-aminocyclobutyl)methyl]butyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is WHZWLWFTZYCRCM-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H26ClF2N5O2S/c1-12(24)13(10-20(25)6-3-7-20)11-26-16-9-15(22)17(8-14(16)21)31(29,30)28-19-5-2-4-18(23)27-19/h2,4-5,8-9,12-13,26H,3,6-7,10-11,24-25H2,1H3,(H,27,28)/t12-,13+/m1/s1.
What are the key properties of 4-[[(2S,3R)-3-amino-2-[(1-aminocyclobutyl)methyl]butyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
4-[[(2S,3R)-3-amino-2-[(1-aminocyclobutyl)methyl]butyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 473.98 g/mol, XLogP of 3.46, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3R)-3-amino-2-[(1-aminocyclobutyl)methyl]butyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 146629959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).