4-chloro-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide

About 4-chloro-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide

4-chloro-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide (PubChem CID 98423738) has the molecular formula C27H30Cl2N2O5S2 and a molecular weight of 597.59 g/mol. Its IUPAC name is 4-chloro-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name	4-chloro-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide
PubChem CID	98423738
Molecular Formula	C27H30Cl2N2O5S2
Molecular Weight	597.59 g/mol
Exact Mass	596.10
IUPAC Name	4-chloro-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide
SMILES	COCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1
InChI	InChI=1S/C27H30Cl2N2O5S2/c1-19-16-21(6-9-24(19)29)36-18-25-23-11-15-37-26(23)10-13-31(25)27(32)17-30(12-3-14-35-2)38(33,34)22-7-4-20(28)5-8-22/h4-9,11,15-16,25H,3,10,12-14,17-18H2,1-2H3/t25-/m1/s1
InChIKey	JESPCVHZBSCSBC-RUZDIDTESA-N
XLogP	5.60
TPSA	76.15 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.59
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide?

The IUPAC name of 4-chloro-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide (CID 98423738) is 4-chloro-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide is COCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide?

The InChIKey is JESPCVHZBSCSBC-RUZDIDTESA-N. The full InChI is InChI=1S/C27H30Cl2N2O5S2/c1-19-16-21(6-9-24(19)29)36-18-25-23-11-15-37-26(23)10-13-31(25)27(32)17-30(12-3-14-35-2)38(33,34)22-7-4-20(28)5-8-22/h4-9,11,15-16,25H,3,10,12-14,17-18H2,1-2H3/t25-/m1/s1.

What are the key properties of 4-chloro-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide?

4-chloro-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide has a molecular weight of 597.59 g/mol, XLogP of 5.60, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide is sourced from PubChem (CID 98423738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).