N-[2-[(2-methoxyphenyl)methyl-[2-[(2-methoxyphenyl)methyl-[2-[(4-nitrophenyl)sulfonylamino]ethyl]amino]cyclohexyl]amino]ethyl]-4-nitrobenzenesulfonamide

C38H46N6O10S2 — CID 142688421

IUPACN-[2-[(2-methoxyphenyl)methyl-[2-[(2-methoxyphenyl)methyl-[2-[(4-nitrophenyl)sulfonylamino]ethyl]amino]cyclohexyl]amino]ethyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccccc1CN(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1N(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1OC
InChIInChI=1S/C38H46N6O10S2/c1-53-37-13-7-3-9-29(37)27-41(25-23-39-55(49,50)33-19-15-31(16-20-33)43(45)46)35-11-5-6-12-36(35)42(28-30-10-4-8-14-38(30)54-2)26-24-40-56(51,52)34-21-17-32(18-22-34)44(47)48/h3-4,7-10,13-22,35-36,39-40H,5-6,11-12,23-28H2,1-2H3
InChIKeyUNHFLKYZMXNOSY-UHFFFAOYSA-N
MW810.95 g/mol
LogP5.09
Rot. Bonds20

About N-[2-[(2-methoxyphenyl)methyl-[2-[(2-methoxyphenyl)methyl-[2-[(4-nitrophenyl)sulfonylamino]ethyl]amino]cyclohexyl]amino]ethyl]-4-nitrobenzenesulfonamide

N-[2-[(2-methoxyphenyl)methyl-[2-[(2-methoxyphenyl)methyl-[2-[(4-nitrophenyl)sulfonylamino]ethyl]amino]cyclohexyl]amino]ethyl]-4-nitrobenzenesulfonamide (PubChem CID 142688421) has the molecular formula C38H46N6O10S2 and a molecular weight of 810.95 g/mol. Its IUPAC name is N-[2-[(2-methoxyphenyl)methyl-[2-[(2-methoxyphenyl)methyl-[2-[(4-nitrophenyl)sulfonylamino]ethyl]amino]cyclohexyl]amino]ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-methoxyphenyl)methyl-[2-[(2-methoxyphenyl)methyl-[2-[(4-nitrophenyl)sulfonylamino]ethyl]amino]cyclohexyl]amino]ethyl]-4-nitrobenzenesulfonamide
PubChem CID142688421
Molecular FormulaC38H46N6O10S2
Molecular Weight810.95 g/mol
Exact Mass810.27
IUPAC NameN-[2-[(2-methoxyphenyl)methyl-[2-[(2-methoxyphenyl)methyl-[2-[(4-nitrophenyl)sulfonylamino]ethyl]amino]cyclohexyl]amino]ethyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccccc1CN(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1N(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1OC
InChIInChI=1S/C38H46N6O10S2/c1-53-37-13-7-3-9-29(37)27-41(25-23-39-55(49,50)33-19-15-31(16-20-33)43(45)46)35-11-5-6-12-36(35)42(28-30-10-4-8-14-38(30)54-2)26-24-40-56(51,52)34-21-17-32(18-22-34)44(47)48/h3-4,7-10,13-22,35-36,39-40H,5-6,11-12,23-28H2,1-2H3
InChIKeyUNHFLKYZMXNOSY-UHFFFAOYSA-N
XLogP5.09
TPSA203.56 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.95
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methoxyphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 26948552
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111281362
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 682201
N-[(2,5-dimethoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]cyclopropanamine
CID 43065807
N-[2-[methoxy(phenyl)phosphinothioyl]oxyethyl]-4-nitrobenzenesulfonamide
CID 11384490
N-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide
CID 163650882
N-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide
CID 43598615
N-[(2-methoxy-5-nitrophenyl)methyl]cyclopentanamine
CID 43082634
N-[(2-methoxy-5-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 63304118
N-(2-bromoethyl)-N-[(2-methoxyphenyl)methyl]cyclopropanamine
CID 80666884

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methoxyphenyl)methyl-[2-[(2-methoxyphenyl)methyl-[2-[(4-nitrophenyl)sulfonylamino]ethyl]amino]cyclohexyl]amino]ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[(2-methoxyphenyl)methyl-[2-[(2-methoxyphenyl)methyl-[2-[(4-nitrophenyl)sulfonylamino]ethyl]amino]cyclohexyl]amino]ethyl]-4-nitrobenzenesulfonamide (CID 142688421) is N-[2-[(2-methoxyphenyl)methyl-[2-[(2-methoxyphenyl)methyl-[2-[(4-nitrophenyl)sulfonylamino]ethyl]amino]cyclohexyl]amino]ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[(2-methoxyphenyl)methyl-[2-[(2-methoxyphenyl)methyl-[2-[(4-nitrophenyl)sulfonylamino]ethyl]amino]cyclohexyl]amino]ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[(2-methoxyphenyl)methyl-[2-[(2-methoxyphenyl)methyl-[2-[(4-nitrophenyl)sulfonylamino]ethyl]amino]cyclohexyl]amino]ethyl]-4-nitrobenzenesulfonamide is COc1ccccc1CN(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1N(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1OC.
What is the InChIKey of N-[2-[(2-methoxyphenyl)methyl-[2-[(2-methoxyphenyl)methyl-[2-[(4-nitrophenyl)sulfonylamino]ethyl]amino]cyclohexyl]amino]ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is UNHFLKYZMXNOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O10S2/c1-53-37-13-7-3-9-29(37)27-41(25-23-39-55(49,50)33-19-15-31(16-20-33)43(45)46)35-11-5-6-12-36(35)42(28-30-10-4-8-14-38(30)54-2)26-24-40-56(51,52)34-21-17-32(18-22-34)44(47)48/h3-4,7-10,13-22,35-36,39-40H,5-6,11-12,23-28H2,1-2H3.
What are the key properties of N-[2-[(2-methoxyphenyl)methyl-[2-[(2-methoxyphenyl)methyl-[2-[(4-nitrophenyl)sulfonylamino]ethyl]amino]cyclohexyl]amino]ethyl]-4-nitrobenzenesulfonamide?
N-[2-[(2-methoxyphenyl)methyl-[2-[(2-methoxyphenyl)methyl-[2-[(4-nitrophenyl)sulfonylamino]ethyl]amino]cyclohexyl]amino]ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 810.95 g/mol, XLogP of 5.09, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methoxyphenyl)methyl-[2-[(2-methoxyphenyl)methyl-[2-[(4-nitrophenyl)sulfonylamino]ethyl]amino]cyclohexyl]amino]ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 142688421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).