N-(3-amino-2-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]propane-1-sulfonamide;N-(3-amino-2-chloro-4-fluorophenyl)propane-1-sulfonamide

C26H32Cl2F2N4O5S2 — CID 158050874

IUPACN-(3-amino-2-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]propane-1-sulfonamide;N-(3-amino-2-chloro-4-fluorophenyl)propane-1-sulfonamide
SMILESCCCS(=O)(=O)N(Cc1ccc(OC)cc1)c1ccc(F)c(N)c1Cl.CCCS(=O)(=O)Nc1ccc(F)c(N)c1Cl
InChIInChI=1S/C17H20ClFN2O3S.C9H12ClFN2O2S/c1-3-10-25(22,23)21(11-12-4-6-13(24-2)7-5-12)15-9-8-14(19)17(20)16(15)18;1-2-5-16(14,15)13-7-4-3-6(11)9(12)8(7)10/h4-9H,3,10-11,20H2,1-2H3;3-4,13H,2,5,12H2,1H3
InChIKeyFJLSSTUHYOPXTP-UHFFFAOYSA-N
MW653.60 g/mol
LogP6.03
Rot. Bonds11

About N-(3-amino-2-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]propane-1-sulfonamide;N-(3-amino-2-chloro-4-fluorophenyl)propane-1-sulfonamide

N-(3-amino-2-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]propane-1-sulfonamide;N-(3-amino-2-chloro-4-fluorophenyl)propane-1-sulfonamide (PubChem CID 158050874) has the molecular formula C26H32Cl2F2N4O5S2 and a molecular weight of 653.60 g/mol. Its IUPAC name is N-(3-amino-2-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]propane-1-sulfonamide;N-(3-amino-2-chloro-4-fluorophenyl)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-amino-2-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]propane-1-sulfonamide;N-(3-amino-2-chloro-4-fluorophenyl)propane-1-sulfonamide
PubChem CID158050874
Molecular FormulaC26H32Cl2F2N4O5S2
Molecular Weight653.60 g/mol
Exact Mass652.12
IUPAC NameN-(3-amino-2-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]propane-1-sulfonamide;N-(3-amino-2-chloro-4-fluorophenyl)propane-1-sulfonamide
SMILESCCCS(=O)(=O)N(Cc1ccc(OC)cc1)c1ccc(F)c(N)c1Cl.CCCS(=O)(=O)Nc1ccc(F)c(N)c1Cl
InChIInChI=1S/C17H20ClFN2O3S.C9H12ClFN2O2S/c1-3-10-25(22,23)21(11-12-4-6-13(24-2)7-5-12)15-9-8-14(19)17(20)16(15)18;1-2-5-16(14,15)13-7-4-3-6(11)9(12)8(7)10/h4-9H,3,10-11,20H2,1-2H3;3-4,13H,2,5,12H2,1H3
InChIKeyFJLSSTUHYOPXTP-UHFFFAOYSA-N
XLogP6.03
TPSA144.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.60
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-amino-2-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]propane-1-sulfonamide;N-(3-amino-2-chloro-4-fluorophenyl)propane-1-sulfonamide with MolForge

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Related Compounds

N-(3-amino-2-chloro-4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]propane-1-sulfonamide
CID 155434847
N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide
CID 71207916
N-(3-amino-2-chloro-4-fluorophenyl)-3-fluoropropane-1-sulfonamide
CID 67042982
N-(4-chloro-2-fluorophenyl)propane-1-sulfonamide
CID 60640735
2-(4-ethylphenoxy)-N-(2,3,4-trifluorophenyl)ethanesulfonamide
CID 90518914
2-amino-N-(2-chloro-4-methoxyphenyl)ethanesulfonamide
CID 96680450
N-[4-(4-methoxyanilino)phenyl]propane-1-sulfonamide
CID 112987552
N-[3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]sulfanyl-2,4-difluorophenyl]propane-1-sulfonamide
CID 139386448
6-fluoro-2-methoxy-3-(propylsulfonylamino)benzamide
CID 71207999
sodium;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;methane;methyl 3-[bis(propylsulfonyl)amino]-2,6-difluorobenzoate;hydroxide
CID 160924855
N-(2,5-dimethoxyphenyl)propane-1-sulfonamide
CID 60640726
N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide
CID 53419003

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]propane-1-sulfonamide;N-(3-amino-2-chloro-4-fluorophenyl)propane-1-sulfonamide?
The IUPAC name of N-(3-amino-2-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]propane-1-sulfonamide;N-(3-amino-2-chloro-4-fluorophenyl)propane-1-sulfonamide (CID 158050874) is N-(3-amino-2-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]propane-1-sulfonamide;N-(3-amino-2-chloro-4-fluorophenyl)propane-1-sulfonamide.
What is the SMILES notation for N-(3-amino-2-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]propane-1-sulfonamide;N-(3-amino-2-chloro-4-fluorophenyl)propane-1-sulfonamide?
The canonical SMILES for N-(3-amino-2-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]propane-1-sulfonamide;N-(3-amino-2-chloro-4-fluorophenyl)propane-1-sulfonamide is CCCS(=O)(=O)N(Cc1ccc(OC)cc1)c1ccc(F)c(N)c1Cl.CCCS(=O)(=O)Nc1ccc(F)c(N)c1Cl.
What is the InChIKey of N-(3-amino-2-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]propane-1-sulfonamide;N-(3-amino-2-chloro-4-fluorophenyl)propane-1-sulfonamide?
The InChIKey is FJLSSTUHYOPXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O3S.C9H12ClFN2O2S/c1-3-10-25(22,23)21(11-12-4-6-13(24-2)7-5-12)15-9-8-14(19)17(20)16(15)18;1-2-5-16(14,15)13-7-4-3-6(11)9(12)8(7)10/h4-9H,3,10-11,20H2,1-2H3;3-4,13H,2,5,12H2,1H3.
What are the key properties of N-(3-amino-2-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]propane-1-sulfonamide;N-(3-amino-2-chloro-4-fluorophenyl)propane-1-sulfonamide?
N-(3-amino-2-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]propane-1-sulfonamide;N-(3-amino-2-chloro-4-fluorophenyl)propane-1-sulfonamide has a molecular weight of 653.60 g/mol, XLogP of 6.03, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]propane-1-sulfonamide;N-(3-amino-2-chloro-4-fluorophenyl)propane-1-sulfonamide is sourced from PubChem (CID 158050874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).