4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide

C20H21ClN4O3S — CID 138491408

IUPAC4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide
SMILESN#Cc1cc(Cl)cc2c1C[C@H](N1CCNCC1)[C@H]2Oc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H21ClN4O3S/c21-14-9-13(12-22)17-11-19(25-7-5-24-6-8-25)20(18(17)10-14)28-15-1-3-16(4-2-15)29(23,26)27/h1-4,9-10,19-20,24H,5-8,11H2,(H2,23,26,27)/t19-,20-/m0/s1
InChIKeyMMCSOJGCSIIZFZ-PMACEKPBSA-N
MW432.93 g/mol
LogP1.81
Rot. Bonds4

About 4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide

4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide (PubChem CID 138491408) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is 4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide
PubChem CID138491408
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide
SMILESN#Cc1cc(Cl)cc2c1C[C@H](N1CCNCC1)[C@H]2Oc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H21ClN4O3S/c21-14-9-13(12-22)17-11-19(25-7-5-24-6-8-25)20(18(17)10-14)28-15-1-3-16(4-2-15)29(23,26)27/h1-4,9-10,19-20,24H,5-8,11H2,(H2,23,26,27)/t19-,20-/m0/s1
InChIKeyMMCSOJGCSIIZFZ-PMACEKPBSA-N
XLogP1.81
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine
CID 58393477
1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine
CID 76774907
4-[[(1S,2R)-4,6-dichloro-2-(4,4-difluoropiperidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide
CID 67310462
[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-oxidosulfanium
CID 175783393
1-[(2S)-1-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-[4-[[(2S)-1-oxo-1-[(3S)-3-(2-sulfamoylphenyl)pyrrolidin-1-yl]propan-2-yl]carbamoylamino]butyl]urea
CID 162445265
2-[4-[(2-amino-2-oxoethyl)carbamoylamino]butylcarbamoylamino]-4-[(3R)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-4-oxobutanamide
CID 175036390
1-[2-[2-[2-[benzenesulfonyl-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]urea
CID 154634574
1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-4-methylpiperazine
CID 76775141
(3R)-1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-3-methylpiperazine
CID 58393941
1-[4-chloro-6-fluoro-1-(3-methyl-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine
CID 67310868
N-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide
CID 151688777
1-[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea
CID 153283895

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide?
The IUPAC name of 4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide (CID 138491408) is 4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide.
What is the SMILES notation for 4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide?
The canonical SMILES for 4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide is N#Cc1cc(Cl)cc2c1C[C@H](N1CCNCC1)[C@H]2Oc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide?
The InChIKey is MMCSOJGCSIIZFZ-PMACEKPBSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c21-14-9-13(12-22)17-11-19(25-7-5-24-6-8-25)20(18(17)10-14)28-15-1-3-16(4-2-15)29(23,26)27/h1-4,9-10,19-20,24H,5-8,11H2,(H2,23,26,27)/t19-,20-/m0/s1.
What are the key properties of 4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide?
4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide has a molecular weight of 432.93 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide is sourced from PubChem (CID 138491408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).