3,4-dichloro-N-[3-fluoro-4-(propylsulfanylamino)phenyl]sulfanyl-1H-indol-7-amine

C17H16Cl2FN3S2 — CID 164863501

IUPAC3,4-dichloro-N-[3-fluoro-4-(propylsulfanylamino)phenyl]sulfanyl-1H-indol-7-amine
SMILESCCCSNc1ccc(SNc2ccc(Cl)c3c(Cl)c[nH]c23)cc1F
InChIInChI=1S/C17H16Cl2FN3S2/c1-2-7-24-22-14-5-3-10(8-13(14)20)25-23-15-6-4-11(18)16-12(19)9-21-17(15)16/h3-6,8-9,21-23H,2,7H2,1H3
InChIKeyHGXSDHLSQFXWBK-UHFFFAOYSA-N
MW416.37 g/mol
LogP7.20
Rot. Bonds7

About 3,4-dichloro-N-[3-fluoro-4-(propylsulfanylamino)phenyl]sulfanyl-1H-indol-7-amine

3,4-dichloro-N-[3-fluoro-4-(propylsulfanylamino)phenyl]sulfanyl-1H-indol-7-amine (PubChem CID 164863501) has the molecular formula C17H16Cl2FN3S2 and a molecular weight of 416.37 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-fluoro-4-(propylsulfanylamino)phenyl]sulfanyl-1H-indol-7-amine.

Molecular Properties

Compound Name3,4-dichloro-N-[3-fluoro-4-(propylsulfanylamino)phenyl]sulfanyl-1H-indol-7-amine
PubChem CID164863501
Molecular FormulaC17H16Cl2FN3S2
Molecular Weight416.37 g/mol
Exact Mass415.01
IUPAC Name3,4-dichloro-N-[3-fluoro-4-(propylsulfanylamino)phenyl]sulfanyl-1H-indol-7-amine
SMILESCCCSNc1ccc(SNc2ccc(Cl)c3c(Cl)c[nH]c23)cc1F
InChIInChI=1S/C17H16Cl2FN3S2/c1-2-7-24-22-14-5-3-10(8-13(14)20)25-23-15-6-4-11(18)16-12(19)9-21-17(15)16/h3-6,8-9,21-23H,2,7H2,1H3
InChIKeyHGXSDHLSQFXWBK-UHFFFAOYSA-N
XLogP7.20
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.37
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Indisulam
CID 216468
N-(3-Chloro-1H-indol-7-yl)-4-sulfinamoyl-benzenesulfonamide
CID 44392389
Benzenesulfonamide, 4-amino-N-(3-chloro-1H-indol-7-yl)-
CID 10268048
N-(3-chloro-1H-indol-7-yl)-4-(methanesulfonamido)benzenesulfonamide
CID 10548962
N-(3-chloro-1H-indol-7-yl)-4-(sulfamoylmethyl)benzenesulfonamide
CID 10548963
4-N-(3-chloro-1H-indol-7-yl)-1-N-methylbenzene-1,4-disulfonamide
CID 10573033
4-Amino-n-(3,4-dichloro-1h-indol-7-yl)benzenesulfonamide
CID 12043151
4-amino-N-(3-chloro-4-methyl-1H-indol-7-yl)benzenesulfonamide
CID 12043154
4-Chloro-N-(3-chloro-1H-indol-7-yl)benzenesulfonamide
CID 44273586
N-(3-chloro-1H-indol-7-yl)-2-(methanesulfonamido)benzenesulfonamide
CID 10597090
N-(3-chloro-1H-indol-7-yl)-3-(methanesulfonamido)benzenesulfonamide
CID 10763492
4-Amino-N-(3-chloro-4-fluoro-1H-indol-7-yl)benzenesulfonamide
CID 12043152

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[3-fluoro-4-(propylsulfanylamino)phenyl]sulfanyl-1H-indol-7-amine?
The IUPAC name of 3,4-dichloro-N-[3-fluoro-4-(propylsulfanylamino)phenyl]sulfanyl-1H-indol-7-amine (CID 164863501) is 3,4-dichloro-N-[3-fluoro-4-(propylsulfanylamino)phenyl]sulfanyl-1H-indol-7-amine.
What is the SMILES notation for 3,4-dichloro-N-[3-fluoro-4-(propylsulfanylamino)phenyl]sulfanyl-1H-indol-7-amine?
The canonical SMILES for 3,4-dichloro-N-[3-fluoro-4-(propylsulfanylamino)phenyl]sulfanyl-1H-indol-7-amine is CCCSNc1ccc(SNc2ccc(Cl)c3c(Cl)c[nH]c23)cc1F.
What is the InChIKey of 3,4-dichloro-N-[3-fluoro-4-(propylsulfanylamino)phenyl]sulfanyl-1H-indol-7-amine?
The InChIKey is HGXSDHLSQFXWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2FN3S2/c1-2-7-24-22-14-5-3-10(8-13(14)20)25-23-15-6-4-11(18)16-12(19)9-21-17(15)16/h3-6,8-9,21-23H,2,7H2,1H3.
What are the key properties of 3,4-dichloro-N-[3-fluoro-4-(propylsulfanylamino)phenyl]sulfanyl-1H-indol-7-amine?
3,4-dichloro-N-[3-fluoro-4-(propylsulfanylamino)phenyl]sulfanyl-1H-indol-7-amine has a molecular weight of 416.37 g/mol, XLogP of 7.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[3-fluoro-4-(propylsulfanylamino)phenyl]sulfanyl-1H-indol-7-amine is sourced from PubChem (CID 164863501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).