4-[bis(2-ethylhexyl)amino]-N,N-bis(2-ethylhexyl)-3-nitrobenzenesulfonamide

C38H71N3O4S — CID 45049271

IUPAC4-[bis(2-ethylhexyl)amino]-N,N-bis(2-ethylhexyl)-3-nitrobenzenesulfonamide
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1ccc(S(=O)(=O)N(CC(CC)CCCC)CC(CC)CCCC)cc1[N+](=O)[O-]
InChIInChI=1S/C38H71N3O4S/c1-9-17-21-32(13-5)28-39(29-33(14-6)22-18-10-2)37-26-25-36(27-38(37)41(42)43)46(44,45)40(30-34(15-7)23-19-11-3)31-35(16-8)24-20-12-4/h25-27,32-35H,9-24,28-31H2,1-8H3
InChIKeyRUCJKKLQMDGLQJ-UHFFFAOYSA-N
MW666.07 g/mol
LogP11.26
Rot. Bonds28

About 4-[bis(2-ethylhexyl)amino]-N,N-bis(2-ethylhexyl)-3-nitrobenzenesulfonamide

4-[bis(2-ethylhexyl)amino]-N,N-bis(2-ethylhexyl)-3-nitrobenzenesulfonamide (PubChem CID 45049271) has the molecular formula C38H71N3O4S and a molecular weight of 666.07 g/mol. Its IUPAC name is 4-[bis(2-ethylhexyl)amino]-N,N-bis(2-ethylhexyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[bis(2-ethylhexyl)amino]-N,N-bis(2-ethylhexyl)-3-nitrobenzenesulfonamide
PubChem CID45049271
Molecular FormulaC38H71N3O4S
Molecular Weight666.07 g/mol
Exact Mass665.52
IUPAC Name4-[bis(2-ethylhexyl)amino]-N,N-bis(2-ethylhexyl)-3-nitrobenzenesulfonamide
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1ccc(S(=O)(=O)N(CC(CC)CCCC)CC(CC)CCCC)cc1[N+](=O)[O-]
InChIInChI=1S/C38H71N3O4S/c1-9-17-21-32(13-5)28-39(29-33(14-6)22-18-10-2)37-26-25-36(27-38(37)41(42)43)46(44,45)40(30-34(15-7)23-19-11-3)31-35(16-8)24-20-12-4/h25-27,32-35H,9-24,28-31H2,1-8H3
InChIKeyRUCJKKLQMDGLQJ-UHFFFAOYSA-N
XLogP11.26
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.07
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-[bis(furan-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 55511028
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CID 15758071
N,N-bis(2-ethylhexyl)-2-nitrobenzamide;methane
CID 157108849
4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide
CID 2836740
2-[4-(diethylsulfamoyl)-N-methyl-2-nitroanilino]-N-propylacetamide
CID 9184627
N-heptyl-N-[4-[4-[heptyl(nitroso)amino]-3-nitrophenyl]sulfonyl-2-nitrophenyl]nitrous amide
CID 54589471
4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
CID 61447205
2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol
CID 61426082
3-amino-N-butyl-N-ethyl-4-nitrobenzenesulfonamide
CID 82855298
4-fluoro-N-hexan-2-yl-3-methyl-5-nitrobenzenesulfonamide
CID 115421952
N-hexan-2-yl-3-hydrazinyl-4-nitrobenzenesulfonamide
CID 82847825
4-[2-hydroxyethyl(propyl)amino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 56806804

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-ethylhexyl)amino]-N,N-bis(2-ethylhexyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[bis(2-ethylhexyl)amino]-N,N-bis(2-ethylhexyl)-3-nitrobenzenesulfonamide (CID 45049271) is 4-[bis(2-ethylhexyl)amino]-N,N-bis(2-ethylhexyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[bis(2-ethylhexyl)amino]-N,N-bis(2-ethylhexyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[bis(2-ethylhexyl)amino]-N,N-bis(2-ethylhexyl)-3-nitrobenzenesulfonamide is CCCCC(CC)CN(CC(CC)CCCC)c1ccc(S(=O)(=O)N(CC(CC)CCCC)CC(CC)CCCC)cc1[N+](=O)[O-].
What is the InChIKey of 4-[bis(2-ethylhexyl)amino]-N,N-bis(2-ethylhexyl)-3-nitrobenzenesulfonamide?
The InChIKey is RUCJKKLQMDGLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H71N3O4S/c1-9-17-21-32(13-5)28-39(29-33(14-6)22-18-10-2)37-26-25-36(27-38(37)41(42)43)46(44,45)40(30-34(15-7)23-19-11-3)31-35(16-8)24-20-12-4/h25-27,32-35H,9-24,28-31H2,1-8H3.
What are the key properties of 4-[bis(2-ethylhexyl)amino]-N,N-bis(2-ethylhexyl)-3-nitrobenzenesulfonamide?
4-[bis(2-ethylhexyl)amino]-N,N-bis(2-ethylhexyl)-3-nitrobenzenesulfonamide has a molecular weight of 666.07 g/mol, XLogP of 11.26, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-ethylhexyl)amino]-N,N-bis(2-ethylhexyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 45049271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).