N-[4-[4-[2-[(3-amino-1H-indol-5-yl)oxy]acetyl]piperazin-1-yl]phenyl]-4-(methanesulfonamido)benzenesulfonamide;hydrochloride

C27H31ClN6O6S2 — CID 19691119

IUPACN-[4-[4-[2-[(3-amino-1H-indol-5-yl)oxy]acetyl]piperazin-1-yl]phenyl]-4-(methanesulfonamido)benzenesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C(=O)COc4ccc5[nH]cc(N)c5c4)CC3)cc2)cc1.Cl
InChIInChI=1S/C27H30N6O6S2.ClH/c1-40(35,36)30-19-4-9-23(10-5-19)41(37,38)31-20-2-6-21(7-3-20)32-12-14-33(15-13-32)27(34)18-39-22-8-11-26-24(16-22)25(28)17-29-26;/h2-11,16-17,29-31H,12-15,18,28H2,1H3;1H
InChIKeyFVEZDHADVGKWIT-UHFFFAOYSA-N
MW635.17 g/mol
LogP3.07
Rot. Bonds9

About N-[4-[4-[2-[(3-amino-1H-indol-5-yl)oxy]acetyl]piperazin-1-yl]phenyl]-4-(methanesulfonamido)benzenesulfonamide;hydrochloride

N-[4-[4-[2-[(3-amino-1H-indol-5-yl)oxy]acetyl]piperazin-1-yl]phenyl]-4-(methanesulfonamido)benzenesulfonamide;hydrochloride (PubChem CID 19691119) has the molecular formula C27H31ClN6O6S2 and a molecular weight of 635.17 g/mol. Its IUPAC name is N-[4-[4-[2-[(3-amino-1H-indol-5-yl)oxy]acetyl]piperazin-1-yl]phenyl]-4-(methanesulfonamido)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-[2-[(3-amino-1H-indol-5-yl)oxy]acetyl]piperazin-1-yl]phenyl]-4-(methanesulfonamido)benzenesulfonamide;hydrochloride
PubChem CID19691119
Molecular FormulaC27H31ClN6O6S2
Molecular Weight635.17 g/mol
Exact Mass634.14
IUPAC NameN-[4-[4-[2-[(3-amino-1H-indol-5-yl)oxy]acetyl]piperazin-1-yl]phenyl]-4-(methanesulfonamido)benzenesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C(=O)COc4ccc5[nH]cc(N)c5c4)CC3)cc2)cc1.Cl
InChIInChI=1S/C27H30N6O6S2.ClH/c1-40(35,36)30-19-4-9-23(10-5-19)41(37,38)31-20-2-6-21(7-3-20)32-12-14-33(15-13-32)27(34)18-39-22-8-11-26-24(16-22)25(28)17-29-26;/h2-11,16-17,29-31H,12-15,18,28H2,1H3;1H
InChIKeyFVEZDHADVGKWIT-UHFFFAOYSA-N
XLogP3.07
TPSA166.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.17
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[4-[4-[2-[(3-amino-1H-indol-5-yl)oxy]acetyl]piperazin-1-yl]phenyl]sulfamoyl]phenyl]acetamide;hydrochloride
CID 19691180
N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]benzenesulfonamide;hydrochloride
CID 19691093
tert-butyl N-[5-[2-oxo-2-[4-[4-(4-sulfamoylanilino)phenyl]piperazin-1-yl]ethoxy]-1H-indol-3-yl]carbamate
CID 139980552
4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59466008
N-(3,5-dimethylphenyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide
CID 4010850
N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]-2-phenylacetamide
CID 19691157
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-3-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 3895993
N-[4-[4-[3-[3-(2-aminoethyl)-1H-indol-5-yl]propanoyl]piperazin-1-yl]phenyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 19691090
2-[5-[2-[4-(4-cyanophenyl)piperazin-1-yl]-2-oxoethoxy]-1H-indol-3-yl]ethylazanium
CID 137349273
N-tert-butyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 126201913
ethane;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[(3-propyl-1H-indol-5-yl)oxy]ethanone
CID 90905106
N-[(2R)-butan-2-yl]-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 126210865

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-[(3-amino-1H-indol-5-yl)oxy]acetyl]piperazin-1-yl]phenyl]-4-(methanesulfonamido)benzenesulfonamide;hydrochloride?
The IUPAC name of N-[4-[4-[2-[(3-amino-1H-indol-5-yl)oxy]acetyl]piperazin-1-yl]phenyl]-4-(methanesulfonamido)benzenesulfonamide;hydrochloride (CID 19691119) is N-[4-[4-[2-[(3-amino-1H-indol-5-yl)oxy]acetyl]piperazin-1-yl]phenyl]-4-(methanesulfonamido)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[4-[2-[(3-amino-1H-indol-5-yl)oxy]acetyl]piperazin-1-yl]phenyl]-4-(methanesulfonamido)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[4-[2-[(3-amino-1H-indol-5-yl)oxy]acetyl]piperazin-1-yl]phenyl]-4-(methanesulfonamido)benzenesulfonamide;hydrochloride is CS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C(=O)COc4ccc5[nH]cc(N)c5c4)CC3)cc2)cc1.Cl.
What is the InChIKey of N-[4-[4-[2-[(3-amino-1H-indol-5-yl)oxy]acetyl]piperazin-1-yl]phenyl]-4-(methanesulfonamido)benzenesulfonamide;hydrochloride?
The InChIKey is FVEZDHADVGKWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O6S2.ClH/c1-40(35,36)30-19-4-9-23(10-5-19)41(37,38)31-20-2-6-21(7-3-20)32-12-14-33(15-13-32)27(34)18-39-22-8-11-26-24(16-22)25(28)17-29-26;/h2-11,16-17,29-31H,12-15,18,28H2,1H3;1H.
What are the key properties of N-[4-[4-[2-[(3-amino-1H-indol-5-yl)oxy]acetyl]piperazin-1-yl]phenyl]-4-(methanesulfonamido)benzenesulfonamide;hydrochloride?
N-[4-[4-[2-[(3-amino-1H-indol-5-yl)oxy]acetyl]piperazin-1-yl]phenyl]-4-(methanesulfonamido)benzenesulfonamide;hydrochloride has a molecular weight of 635.17 g/mol, XLogP of 3.07, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-[(3-amino-1H-indol-5-yl)oxy]acetyl]piperazin-1-yl]phenyl]-4-(methanesulfonamido)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 19691119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).