4-(2-chlorophenyl)-N-(dimethoxyphosphinothioylsulfanylmethyl)butanamide

C13H19ClNO3PS2 — CID 88595925

IUPAC4-(2-chlorophenyl)-N-(dimethoxyphosphinothioylsulfanylmethyl)butanamide
SMILESCOP(=S)(OC)SCNC(=O)CCCc1ccccc1Cl
InChIInChI=1S/C13H19ClNO3PS2/c1-17-19(20,18-2)21-10-15-13(16)9-5-7-11-6-3-4-8-12(11)14/h3-4,6,8H,5,7,9-10H2,1-2H3,(H,15,16)
InChIKeyODNQFKDTECLALE-UHFFFAOYSA-N
MW367.86 g/mol
LogP3.99
Rot. Bonds9

About 4-(2-chlorophenyl)-N-(dimethoxyphosphinothioylsulfanylmethyl)butanamide

4-(2-chlorophenyl)-N-(dimethoxyphosphinothioylsulfanylmethyl)butanamide (PubChem CID 88595925) has the molecular formula C13H19ClNO3PS2 and a molecular weight of 367.86 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-(dimethoxyphosphinothioylsulfanylmethyl)butanamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-(dimethoxyphosphinothioylsulfanylmethyl)butanamide
PubChem CID88595925
Molecular FormulaC13H19ClNO3PS2
Molecular Weight367.86 g/mol
Exact Mass367.02
IUPAC Name4-(2-chlorophenyl)-N-(dimethoxyphosphinothioylsulfanylmethyl)butanamide
SMILESCOP(=S)(OC)SCNC(=O)CCCc1ccccc1Cl
InChIInChI=1S/C13H19ClNO3PS2/c1-17-19(20,18-2)21-10-15-13(16)9-5-7-11-6-3-4-8-12(11)14/h3-4,6,8H,5,7,9-10H2,1-2H3,(H,15,16)
InChIKeyODNQFKDTECLALE-UHFFFAOYSA-N
XLogP3.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-(2-chlorophenyl)-N-(4-methoxybutyl)butanamide
CID 110610239
N-(4-acetamidobutyl)-4-(2-chlorophenyl)butanamide
CID 110609861
methyl 6-[3-(2-chlorophenyl)propanoylamino]hexanoate
CID 43404503
4-(2-chlorophenyl)-N-[2-(diethylamino)propyl]butanamide
CID 110620401
16-(2-chlorophenyl)hexadecanoic acid
CID 174356057
N-[(2-chlorophenyl)methyl]tetradecanamide
CID 54789460
4-(2-chlorophenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]butanamide
CID 110625400
N-methoxy-4-(2-methylphenyl)butanamide
CID 110611839
4-amino-N-[2-(2-chlorophenyl)ethyl]butanamide;hydrochloride
CID 44818079
4-(2-chlorophenyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]butanamide
CID 110614657
4-(2-chlorophenyl)-N-(2-cyanopropan-2-yl)butanamide
CID 110605586
N-[3-(2-chlorophenyl)propyl]-3-(2,4-dichlorophenyl)propanamide
CID 100608161

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-(dimethoxyphosphinothioylsulfanylmethyl)butanamide?
The IUPAC name of 4-(2-chlorophenyl)-N-(dimethoxyphosphinothioylsulfanylmethyl)butanamide (CID 88595925) is 4-(2-chlorophenyl)-N-(dimethoxyphosphinothioylsulfanylmethyl)butanamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-(dimethoxyphosphinothioylsulfanylmethyl)butanamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-(dimethoxyphosphinothioylsulfanylmethyl)butanamide is COP(=S)(OC)SCNC(=O)CCCc1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-N-(dimethoxyphosphinothioylsulfanylmethyl)butanamide?
The InChIKey is ODNQFKDTECLALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClNO3PS2/c1-17-19(20,18-2)21-10-15-13(16)9-5-7-11-6-3-4-8-12(11)14/h3-4,6,8H,5,7,9-10H2,1-2H3,(H,15,16).
What are the key properties of 4-(2-chlorophenyl)-N-(dimethoxyphosphinothioylsulfanylmethyl)butanamide?
4-(2-chlorophenyl)-N-(dimethoxyphosphinothioylsulfanylmethyl)butanamide has a molecular weight of 367.86 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-(dimethoxyphosphinothioylsulfanylmethyl)butanamide is sourced from PubChem (CID 88595925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).