2-(4-chloro-2-tetradecylphenoxy)-N-[4-[(4-nitrophenyl)sulfinimidoyl]phenyl]acetamide

C34H44ClN3O4S — CID 88775255

IUPAC2-(4-chloro-2-tetradecylphenoxy)-N-[4-[(4-nitrophenyl)sulfinimidoyl]phenyl]acetamide
SMILES[H]/N=S(/c1ccc(NC(=O)COc2ccc(Cl)cc2CCCCCCCCCCCCCC)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C34H44ClN3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27-25-28(35)15-24-33(27)42-26-34(39)37-29-16-20-31(21-17-29)43(36)32-22-18-30(19-23-32)38(40)41/h15-25,36H,2-14,26H2,1H3,(H,37,39)
InChIKeyBREZNFZPCYVNGJ-UHFFFAOYSA-N
MW626.26 g/mol
LogP10.31
Rot. Bonds20

About 2-(4-chloro-2-tetradecylphenoxy)-N-[4-[(4-nitrophenyl)sulfinimidoyl]phenyl]acetamide

2-(4-chloro-2-tetradecylphenoxy)-N-[4-[(4-nitrophenyl)sulfinimidoyl]phenyl]acetamide (PubChem CID 88775255) has the molecular formula C34H44ClN3O4S and a molecular weight of 626.26 g/mol. Its IUPAC name is 2-(4-chloro-2-tetradecylphenoxy)-N-[4-[(4-nitrophenyl)sulfinimidoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-tetradecylphenoxy)-N-[4-[(4-nitrophenyl)sulfinimidoyl]phenyl]acetamide
PubChem CID88775255
Molecular FormulaC34H44ClN3O4S
Molecular Weight626.26 g/mol
Exact Mass625.27
IUPAC Name2-(4-chloro-2-tetradecylphenoxy)-N-[4-[(4-nitrophenyl)sulfinimidoyl]phenyl]acetamide
SMILES[H]/N=S(/c1ccc(NC(=O)COc2ccc(Cl)cc2CCCCCCCCCCCCCC)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C34H44ClN3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27-25-28(35)15-24-33(27)42-26-34(39)37-29-16-20-31(21-17-29)43(36)32-22-18-30(19-23-32)38(40)41/h15-25,36H,2-14,26H2,1H3,(H,37,39)
InChIKeyBREZNFZPCYVNGJ-UHFFFAOYSA-N
XLogP10.31
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.26
LogP ≤ 510.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)acetamide
CID 3511506
2-(4-chloro-2-tetradecylphenoxy)acetic acid;hydrochloride
CID 70523873
2-(4-chloro-2-nitrophenoxy)-N-(4-chlorophenyl)acetamide
CID 7991150
2-(2-methyl-4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 19237183
2-(2-chloro-4-nitrophenoxy)-N-hexylacetamide
CID 8587910
2-(3-chloro-4-fluorophenoxy)-N-(4-nitrophenyl)acetamide
CID 8579924
N-(4-nitrophenyl)hexadecanamide
CID 14087849
N-(4-nitrophenyl)tridecanamide
CID 86103066
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
2-[4-chloro-2-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126232497
N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204846
2-(4-chloro-2-methylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 720864

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-tetradecylphenoxy)-N-[4-[(4-nitrophenyl)sulfinimidoyl]phenyl]acetamide?
The IUPAC name of 2-(4-chloro-2-tetradecylphenoxy)-N-[4-[(4-nitrophenyl)sulfinimidoyl]phenyl]acetamide (CID 88775255) is 2-(4-chloro-2-tetradecylphenoxy)-N-[4-[(4-nitrophenyl)sulfinimidoyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-chloro-2-tetradecylphenoxy)-N-[4-[(4-nitrophenyl)sulfinimidoyl]phenyl]acetamide?
The canonical SMILES for 2-(4-chloro-2-tetradecylphenoxy)-N-[4-[(4-nitrophenyl)sulfinimidoyl]phenyl]acetamide is [H]/N=S(/c1ccc(NC(=O)COc2ccc(Cl)cc2CCCCCCCCCCCCCC)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-chloro-2-tetradecylphenoxy)-N-[4-[(4-nitrophenyl)sulfinimidoyl]phenyl]acetamide?
The InChIKey is BREZNFZPCYVNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44ClN3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27-25-28(35)15-24-33(27)42-26-34(39)37-29-16-20-31(21-17-29)43(36)32-22-18-30(19-23-32)38(40)41/h15-25,36H,2-14,26H2,1H3,(H,37,39).
What are the key properties of 2-(4-chloro-2-tetradecylphenoxy)-N-[4-[(4-nitrophenyl)sulfinimidoyl]phenyl]acetamide?
2-(4-chloro-2-tetradecylphenoxy)-N-[4-[(4-nitrophenyl)sulfinimidoyl]phenyl]acetamide has a molecular weight of 626.26 g/mol, XLogP of 10.31, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-tetradecylphenoxy)-N-[4-[(4-nitrophenyl)sulfinimidoyl]phenyl]acetamide is sourced from PubChem (CID 88775255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).