N-[3-[N-[4-[ethylsulfonyl(methyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]benzenesulfonamide

C30H28N4O5S2 — CID 135696664

IUPACN-[3-[N-[4-[ethylsulfonyl(methyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]benzenesulfonamide
SMILESCCS(=O)(=O)N(C)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23)cc1
InChIInChI=1S/C30H28N4O5S2/c1-3-40(36,37)34(2)24-17-14-22(15-18-24)31-29(21-10-6-4-7-11-21)28-26-20-23(16-19-27(26)32-30(28)35)33-41(38,39)25-12-8-5-9-13-25/h4-20,32-33,35H,3H2,1-2H3/b31-29+
InChIKeyJJFXIGPILWORPX-OWWNRXNESA-N
MW588.71 g/mol
LogP5.63
Rot. Bonds9

About N-[3-[N-[4-[ethylsulfonyl(methyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]benzenesulfonamide

N-[3-[N-[4-[ethylsulfonyl(methyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]benzenesulfonamide (PubChem CID 135696664) has the molecular formula C30H28N4O5S2 and a molecular weight of 588.71 g/mol. Its IUPAC name is N-[3-[N-[4-[ethylsulfonyl(methyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[N-[4-[ethylsulfonyl(methyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]benzenesulfonamide
PubChem CID135696664
Molecular FormulaC30H28N4O5S2
Molecular Weight588.71 g/mol
Exact Mass588.15
IUPAC NameN-[3-[N-[4-[ethylsulfonyl(methyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]benzenesulfonamide
SMILESCCS(=O)(=O)N(C)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23)cc1
InChIInChI=1S/C30H28N4O5S2/c1-3-40(36,37)34(2)24-17-14-22(15-18-24)31-29(21-10-6-4-7-11-21)28-26-20-23(16-19-27(26)32-30(28)35)33-41(38,39)25-12-8-5-9-13-25/h4-20,32-33,35H,3H2,1-2H3/b31-29+
InChIKeyJJFXIGPILWORPX-OWWNRXNESA-N
XLogP5.63
TPSA131.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylpropanamide
CID 135696669
N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(methylamino)acetamide
CID 172829198
2-(ethylamino)-N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide
CID 172748803
N-[3-[N-[4-(ethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanesulfonamide
CID 154649076
N-[2-(dimethylamino)ethyl]-4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzenesulfonamide
CID 135622091
N-[2-hydroxy-3-[N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indol-5-yl]methanesulfonamide
CID 135696693
ethyl 2-[[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]sulfonylamino]acetate
CID 135621997
ethyl 3-[N-[4-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837991
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-5-carboxamide
CID 135415859
N-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]acetamide
CID 135622191
2-acetamido-N-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide
CID 135622141
2-[4-[[(5-diethoxyphosphoryl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide
CID 151354851

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-[4-[ethylsulfonyl(methyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]benzenesulfonamide?
The IUPAC name of N-[3-[N-[4-[ethylsulfonyl(methyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]benzenesulfonamide (CID 135696664) is N-[3-[N-[4-[ethylsulfonyl(methyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[3-[N-[4-[ethylsulfonyl(methyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]benzenesulfonamide?
The canonical SMILES for N-[3-[N-[4-[ethylsulfonyl(methyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]benzenesulfonamide is CCS(=O)(=O)N(C)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23)cc1.
What is the InChIKey of N-[3-[N-[4-[ethylsulfonyl(methyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]benzenesulfonamide?
The InChIKey is JJFXIGPILWORPX-OWWNRXNESA-N. The full InChI is InChI=1S/C30H28N4O5S2/c1-3-40(36,37)34(2)24-17-14-22(15-18-24)31-29(21-10-6-4-7-11-21)28-26-20-23(16-19-27(26)32-30(28)35)33-41(38,39)25-12-8-5-9-13-25/h4-20,32-33,35H,3H2,1-2H3/b31-29+.
What are the key properties of N-[3-[N-[4-[ethylsulfonyl(methyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]benzenesulfonamide?
N-[3-[N-[4-[ethylsulfonyl(methyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]benzenesulfonamide has a molecular weight of 588.71 g/mol, XLogP of 5.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[N-[4-[ethylsulfonyl(methyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]benzenesulfonamide is sourced from PubChem (CID 135696664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).