N-[3-chloro-4-(dimethylamino)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide

C18H20ClN3O4S — CID 52668568

IUPACN-[3-chloro-4-(dimethylamino)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(CSCC(=O)Nc2ccc(N(C)C)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20ClN3O4S/c1-21(2)15-6-5-13(9-14(15)19)20-18(23)11-27-10-12-4-7-17(26-3)16(8-12)22(24)25/h4-9H,10-11H2,1-3H3,(H,20,23)
InChIKeyCAMXZNMWBNXEMT-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.19
Rot. Bonds8

About N-[3-chloro-4-(dimethylamino)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide

N-[3-chloro-4-(dimethylamino)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 52668568) has the molecular formula C18H20ClN3O4S and a molecular weight of 409.90 g/mol. Its IUPAC name is N-[3-chloro-4-(dimethylamino)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-(dimethylamino)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
PubChem CID52668568
Molecular FormulaC18H20ClN3O4S
Molecular Weight409.90 g/mol
Exact Mass409.09
IUPAC NameN-[3-chloro-4-(dimethylamino)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(CSCC(=O)Nc2ccc(N(C)C)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20ClN3O4S/c1-21(2)15-6-5-13(9-14(15)19)20-18(23)11-27-10-12-4-7-17(26-3)16(8-12)22(24)25/h4-9H,10-11H2,1-3H3,(H,20,23)
InChIKeyCAMXZNMWBNXEMT-UHFFFAOYSA-N
XLogP4.19
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(dimethylsulfamoyl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 39091699
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46422627
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 46686164
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56572354
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide
CID 55812200
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46686369
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-nitro-4,5-dipropoxyphenyl)acetamide
CID 55607639
2-[3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid
CID 119230509
N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 55606419
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 55606306
(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid
CID 119193744

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(dimethylamino)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[3-chloro-4-(dimethylamino)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide (CID 52668568) is N-[3-chloro-4-(dimethylamino)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[3-chloro-4-(dimethylamino)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[3-chloro-4-(dimethylamino)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide is COc1ccc(CSCC(=O)Nc2ccc(N(C)C)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-chloro-4-(dimethylamino)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is CAMXZNMWBNXEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4S/c1-21(2)15-6-5-13(9-14(15)19)20-18(23)11-27-10-12-4-7-17(26-3)16(8-12)22(24)25/h4-9H,10-11H2,1-3H3,(H,20,23).
What are the key properties of N-[3-chloro-4-(dimethylamino)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
N-[3-chloro-4-(dimethylamino)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 409.90 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(dimethylamino)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 52668568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).