N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonimidoyl]benzenesulfonamide

C23H23Cl2F3N4O4S2 — CID 164863435

IUPACN-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonimidoyl]benzenesulfonamide
SMILESCCN=S(=O)(c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c(Cl)c[nH]c23)cc1)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C23H23Cl2F3N4O4S2/c1-2-30-37(34,15-9-11-32(12-10-15)22(33)23(26,27)28)14-3-5-16(6-4-14)38(35,36)31-19-8-7-17(24)20-18(25)13-29-21(19)20/h3-8,13,15,29,31H,2,9-12H2,1H3
InChIKeyIQKFTXHEMXPFJM-UHFFFAOYSA-N
MW611.50 g/mol
LogP5.68
Rot. Bonds6

About N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonimidoyl]benzenesulfonamide

N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonimidoyl]benzenesulfonamide (PubChem CID 164863435) has the molecular formula C23H23Cl2F3N4O4S2 and a molecular weight of 611.50 g/mol. Its IUPAC name is N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonimidoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonimidoyl]benzenesulfonamide
PubChem CID164863435
Molecular FormulaC23H23Cl2F3N4O4S2
Molecular Weight611.50 g/mol
Exact Mass610.05
IUPAC NameN-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonimidoyl]benzenesulfonamide
SMILESCCN=S(=O)(c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c(Cl)c[nH]c23)cc1)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C23H23Cl2F3N4O4S2/c1-2-30-37(34,15-9-11-32(12-10-15)22(33)23(26,27)28)14-3-5-16(6-4-14)38(35,36)31-19-8-7-17(24)20-18(25)13-29-21(19)20/h3-8,13,15,29,31H,2,9-12H2,1H3
InChIKeyIQKFTXHEMXPFJM-UHFFFAOYSA-N
XLogP5.68
TPSA111.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.50
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-N,N,3-trimethylthiophene-2-carboxamide
CID 177656612
1-[4-[S-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]-N-ethylsulfinimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 164863443
3-cyano-N-(3,4-dichloro-1H-indol-7-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 164863458
1-[4-[1-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]cyclopropyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 164863464
N-(3,4-dichloro-1H-indol-7-yl)-3-fluoro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfinamide
CID 164863472
N-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]phenyl]-N-propyl-1-(2,2,2-trifluoroacetyl)piperidine-4-sulfonamide
CID 164863477
1-[4-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]sulfinylpiperidin-1-yl]-2,2,2-trifluoroethanone
CID 164863487
N-(3,4-dichloro-1H-indol-7-yl)-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 164863502
N-(3,4-dichloro-1H-indol-7-yl)-3-fluoro-4-(propylsulfonylamino)benzenesulfonamide
CID 164863505
4-N-(3,4-dichloro-1H-indol-7-yl)-1-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzene-1,4-disulfonamide
CID 164863507
N-(4-chloro-3-methyl-1H-indol-7-yl)-4-[difluoro(piperidin-4-yl)methyl]benzenesulfonamide
CID 164863517
[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenyl]sulfonyl-[(6-oxopiperidin-3-yl)methylidene]azanium
CID 164863558

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonimidoyl]benzenesulfonamide?
The IUPAC name of N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonimidoyl]benzenesulfonamide (CID 164863435) is N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonimidoyl]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonimidoyl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonimidoyl]benzenesulfonamide is CCN=S(=O)(c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c(Cl)c[nH]c23)cc1)C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonimidoyl]benzenesulfonamide?
The InChIKey is IQKFTXHEMXPFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2F3N4O4S2/c1-2-30-37(34,15-9-11-32(12-10-15)22(33)23(26,27)28)14-3-5-16(6-4-14)38(35,36)31-19-8-7-17(24)20-18(25)13-29-21(19)20/h3-8,13,15,29,31H,2,9-12H2,1H3.
What are the key properties of N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonimidoyl]benzenesulfonamide?
N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonimidoyl]benzenesulfonamide has a molecular weight of 611.50 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonimidoyl]benzenesulfonamide is sourced from PubChem (CID 164863435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).