4-chloro-N-[(4-isocyanophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide

C20H21ClN4O5S — CID 166012970

IUPAC4-chloro-N-[(4-isocyanophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide
SMILES[C-]#[N+]c1ccc(CN(CCN2CCOCC2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H21ClN4O5S/c1-22-17-4-2-16(3-5-17)15-24(9-8-23-10-12-30-13-11-23)31(28,29)18-6-7-19(21)20(14-18)25(26)27/h2-7,14H,8-13,15H2
InChIKeyLVIHHTLZOAKRKF-UHFFFAOYSA-N
MW464.93 g/mol
LogP3.32
Rot. Bonds8

About 4-chloro-N-[(4-isocyanophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide

4-chloro-N-[(4-isocyanophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide (PubChem CID 166012970) has the molecular formula C20H21ClN4O5S and a molecular weight of 464.93 g/mol. Its IUPAC name is 4-chloro-N-[(4-isocyanophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(4-isocyanophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide
PubChem CID166012970
Molecular FormulaC20H21ClN4O5S
Molecular Weight464.93 g/mol
Exact Mass464.09
IUPAC Name4-chloro-N-[(4-isocyanophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide
SMILES[C-]#[N+]c1ccc(CN(CCN2CCOCC2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H21ClN4O5S/c1-22-17-4-2-16(3-5-17)15-24(9-8-23-10-12-30-13-11-23)31(28,29)18-6-7-19(21)20(14-18)25(26)27/h2-7,14H,8-13,15H2
InChIKeyLVIHHTLZOAKRKF-UHFFFAOYSA-N
XLogP3.32
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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

4-chloro-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide
CID 3689032
ethyl N-[(4-chloro-3-nitrophenyl)sulfonyl]-2-methyl-N-(4-methylbenzyl)alaninate
CID 12005636
ethyl N-[(4-chloro-3-nitrophenyl)sulfonyl]-2-methyl-N-(3-methylbenzyl)alaninate
CID 12005647
(NZ)-4-chloro-N-[morpholin-4-yl(phenyl)methylidene]-3-nitrobenzenesulfonamide
CID 9634011
Ethyl 2-{N-[(4-chlorophenyl)methyl]4-chloro-3-nitrobenzenesulfonamido}-2-methylpropanoate
CID 12005648
4-(4-Chloro-3-nitro-benzenesulfonyl)-morpholine
CID 2777378
4-chloro-N-[morpholin-4-yl(phenyl)methylidene]-3-nitrobenzenesulfonamide
CID 3746269
1-[(4-Chlorophenyl)sulfonyl]-4-(3-nitrobenzyl)piperazine
CID 1364744
1-(4-Chlorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 998015
4-chloro-N-[(4-cyanophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide
CID 17555713
1-(2-Chloro-4-fluorobenzyl)-4-[(3-nitrophenyl)sulfonyl]piperazine
CID 4771145
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 4820103

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-isocyanophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[(4-isocyanophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide (CID 166012970) is 4-chloro-N-[(4-isocyanophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(4-isocyanophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(4-isocyanophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide is [C-]#[N+]c1ccc(CN(CCN2CCOCC2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-chloro-N-[(4-isocyanophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide?
The InChIKey is LVIHHTLZOAKRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O5S/c1-22-17-4-2-16(3-5-17)15-24(9-8-23-10-12-30-13-11-23)31(28,29)18-6-7-19(21)20(14-18)25(26)27/h2-7,14H,8-13,15H2.
What are the key properties of 4-chloro-N-[(4-isocyanophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide?
4-chloro-N-[(4-isocyanophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide has a molecular weight of 464.93 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-isocyanophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 166012970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).