N-[4-[4-[3-[3-(2-aminoethyl)-1H-indol-5-yl]propanoyl]piperazin-1-yl]phenyl]-4-nitrobenzenesulfonamide;hydrochloride

C29H33ClN6O5S — CID 19691090

IUPACN-[4-[4-[3-[3-(2-aminoethyl)-1H-indol-5-yl]propanoyl]piperazin-1-yl]phenyl]-4-nitrobenzenesulfonamide;hydrochloride
SMILESCl.NCCc1c[nH]c2ccc(CCC(=O)N3CCN(c4ccc(NS(=O)(=O)c5ccc([N+](=O)[O-])cc5)cc4)CC3)cc12
InChIInChI=1S/C29H32N6O5S.ClH/c30-14-13-22-20-31-28-11-1-21(19-27(22)28)2-12-29(36)34-17-15-33(16-18-34)24-5-3-23(4-6-24)32-41(39,40)26-9-7-25(8-10-26)35(37)38;/h1,3-11,19-20,31-32H,2,12-18,30H2;1H
InChIKeyIIBQJQJQWURSLF-UHFFFAOYSA-N
MW613.14 g/mol
LogP4.08
Rot. Bonds10

About N-[4-[4-[3-[3-(2-aminoethyl)-1H-indol-5-yl]propanoyl]piperazin-1-yl]phenyl]-4-nitrobenzenesulfonamide;hydrochloride

N-[4-[4-[3-[3-(2-aminoethyl)-1H-indol-5-yl]propanoyl]piperazin-1-yl]phenyl]-4-nitrobenzenesulfonamide;hydrochloride (PubChem CID 19691090) has the molecular formula C29H33ClN6O5S and a molecular weight of 613.14 g/mol. Its IUPAC name is N-[4-[4-[3-[3-(2-aminoethyl)-1H-indol-5-yl]propanoyl]piperazin-1-yl]phenyl]-4-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-[3-[3-(2-aminoethyl)-1H-indol-5-yl]propanoyl]piperazin-1-yl]phenyl]-4-nitrobenzenesulfonamide;hydrochloride
PubChem CID19691090
Molecular FormulaC29H33ClN6O5S
Molecular Weight613.14 g/mol
Exact Mass612.19
IUPAC NameN-[4-[4-[3-[3-(2-aminoethyl)-1H-indol-5-yl]propanoyl]piperazin-1-yl]phenyl]-4-nitrobenzenesulfonamide;hydrochloride
SMILESCl.NCCc1c[nH]c2ccc(CCC(=O)N3CCN(c4ccc(NS(=O)(=O)c5ccc([N+](=O)[O-])cc5)cc4)CC3)cc12
InChIInChI=1S/C29H32N6O5S.ClH/c30-14-13-22-20-31-28-11-1-21(19-27(22)28)2-12-29(36)34-17-15-33(16-18-34)24-5-3-23(4-6-24)32-41(39,40)26-9-7-25(8-10-26)35(37)38;/h1,3-11,19-20,31-32H,2,12-18,30H2;1H
InChIKeyIIBQJQJQWURSLF-UHFFFAOYSA-N
XLogP4.08
TPSA154.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.14
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]benzenesulfonamide;hydrochloride
CID 19691093
2-(5-chloro-1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 110620099
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 26199822
6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]hexan-1-one;hydrochloride
CID 19691191
3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 41388418
2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870850
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
N-[4-[4-[2-[(3-amino-1H-indol-5-yl)oxy]acetyl]piperazin-1-yl]phenyl]-4-(methanesulfonamido)benzenesulfonamide;hydrochloride
CID 19691119
N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]-2-phenylacetamide
CID 19691157
N-[4-[[4-[4-[2-[(3-amino-1H-indol-5-yl)oxy]acetyl]piperazin-1-yl]phenyl]sulfamoyl]phenyl]acetamide;hydrochloride
CID 19691180
4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 17192800
4-fluoro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 42767223

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-[3-(2-aminoethyl)-1H-indol-5-yl]propanoyl]piperazin-1-yl]phenyl]-4-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[4-[4-[3-[3-(2-aminoethyl)-1H-indol-5-yl]propanoyl]piperazin-1-yl]phenyl]-4-nitrobenzenesulfonamide;hydrochloride (CID 19691090) is N-[4-[4-[3-[3-(2-aminoethyl)-1H-indol-5-yl]propanoyl]piperazin-1-yl]phenyl]-4-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[4-[3-[3-(2-aminoethyl)-1H-indol-5-yl]propanoyl]piperazin-1-yl]phenyl]-4-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[4-[3-[3-(2-aminoethyl)-1H-indol-5-yl]propanoyl]piperazin-1-yl]phenyl]-4-nitrobenzenesulfonamide;hydrochloride is Cl.NCCc1c[nH]c2ccc(CCC(=O)N3CCN(c4ccc(NS(=O)(=O)c5ccc([N+](=O)[O-])cc5)cc4)CC3)cc12.
What is the InChIKey of N-[4-[4-[3-[3-(2-aminoethyl)-1H-indol-5-yl]propanoyl]piperazin-1-yl]phenyl]-4-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is IIBQJQJQWURSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O5S.ClH/c30-14-13-22-20-31-28-11-1-21(19-27(22)28)2-12-29(36)34-17-15-33(16-18-34)24-5-3-23(4-6-24)32-41(39,40)26-9-7-25(8-10-26)35(37)38;/h1,3-11,19-20,31-32H,2,12-18,30H2;1H.
What are the key properties of N-[4-[4-[3-[3-(2-aminoethyl)-1H-indol-5-yl]propanoyl]piperazin-1-yl]phenyl]-4-nitrobenzenesulfonamide;hydrochloride?
N-[4-[4-[3-[3-(2-aminoethyl)-1H-indol-5-yl]propanoyl]piperazin-1-yl]phenyl]-4-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 613.14 g/mol, XLogP of 4.08, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-[3-(2-aminoethyl)-1H-indol-5-yl]propanoyl]piperazin-1-yl]phenyl]-4-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 19691090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).