N-[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-N-[3-[[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-(2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide

C34H46N4O14S2 — CID 44518890

IUPACN-[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-N-[3-[[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-(2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide
SMILESCOCCOCCO[C@@H](C)CN(c1cccc(N(C[C@H](C)OCCOCCOC)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C34H46N4O14S2/c1-27(51-22-20-49-18-16-47-3)25-35(53(43,44)33-14-7-5-12-31(33)37(39)40)29-10-9-11-30(24-29)36(26-28(2)52-23-21-50-19-17-48-4)54(45,46)34-15-8-6-13-32(34)38(41)42/h5-15,24,27-28H,16-23,25-26H2,1-4H3/t27-,28-/m0/s1
InChIKeyRFUKDLJCPIRPQC-NSOVKSMOSA-N
MW798.89 g/mol
LogP4.03
Rot. Bonds26

About N-[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-N-[3-[[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-(2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide

N-[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-N-[3-[[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-(2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide (PubChem CID 44518890) has the molecular formula C34H46N4O14S2 and a molecular weight of 798.89 g/mol. Its IUPAC name is N-[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-N-[3-[[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-(2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-N-[3-[[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-(2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide
PubChem CID44518890
Molecular FormulaC34H46N4O14S2
Molecular Weight798.89 g/mol
Exact Mass798.25
IUPAC NameN-[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-N-[3-[[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-(2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide
SMILESCOCCOCCO[C@@H](C)CN(c1cccc(N(C[C@H](C)OCCOCCOC)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C34H46N4O14S2/c1-27(51-22-20-49-18-16-47-3)25-35(53(43,44)33-14-7-5-12-31(33)37(39)40)29-10-9-11-30(24-29)36(26-28(2)52-23-21-50-19-17-48-4)54(45,46)34-15-8-6-13-32(34)38(41)42/h5-15,24,27-28H,16-23,25-26H2,1-4H3/t27-,28-/m0/s1
InChIKeyRFUKDLJCPIRPQC-NSOVKSMOSA-N
XLogP4.03
TPSA216.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.89
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

methyl 2-(3-bromo-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890942
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
N-(2-methoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 47306069
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
ethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50889932
2-nitro-N-phenyl-N-propylbenzenesulfonamide
CID 167167551
N-(2-hydrazinyl-2-oxoethyl)-N-(3-methylphenyl)-2-nitrobenzenesulfonamide
CID 50889940
2-nitro-N-phenyl-N-(3-trimethoxysilylpropyl)benzenesulfonamide
CID 90145322
methyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50893192
N-(2-methoxyethyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]acetamide
CID 38253533
3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid
CID 118376471

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-N-[3-[[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-(2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-N-[3-[[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-(2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide (CID 44518890) is N-[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-N-[3-[[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-(2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-N-[3-[[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-(2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-N-[3-[[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-(2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide is COCCOCCO[C@@H](C)CN(c1cccc(N(C[C@H](C)OCCOCCOC)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-N-[3-[[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-(2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide?
The InChIKey is RFUKDLJCPIRPQC-NSOVKSMOSA-N. The full InChI is InChI=1S/C34H46N4O14S2/c1-27(51-22-20-49-18-16-47-3)25-35(53(43,44)33-14-7-5-12-31(33)37(39)40)29-10-9-11-30(24-29)36(26-28(2)52-23-21-50-19-17-48-4)54(45,46)34-15-8-6-13-32(34)38(41)42/h5-15,24,27-28H,16-23,25-26H2,1-4H3/t27-,28-/m0/s1.
What are the key properties of N-[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-N-[3-[[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-(2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide?
N-[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-N-[3-[[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-(2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide has a molecular weight of 798.89 g/mol, XLogP of 4.03, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-N-[3-[[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-(2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 44518890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).