(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-iodophenyl)-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide

About (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-iodophenyl)-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-iodophenyl)-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23986413) has the molecular formula C25H31IN2O7S and a molecular weight of 630.50 g/mol. Its IUPAC name is (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-iodophenyl)-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name	(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-iodophenyl)-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID	23986413
Molecular Formula	C25H31IN2O7S
Molecular Weight	630.50 g/mol
Exact Mass	630.09
IUPAC Name	(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-iodophenyl)-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILES	COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc(I)cc3)C=C(C(=O)N(C)C)O2)cc1
InChI	InChI=1S/C25H31IN2O7S/c1-27(2)25(30)23-16-19(18-4-6-20(26)7-5-18)17-24(35-23)34-15-13-28(12-14-29)36(31,32)22-10-8-21(33-3)9-11-22/h4-11,16,19,24,29H,12-15,17H2,1-3H3/t19-,24+/m1/s1
InChIKey	ABNZNRSHLSXZGC-DVECYGJZSA-N
XLogP	2.80
TPSA	105.61 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.50
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-iodophenyl)-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-iodophenyl)-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 23986413) is (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-iodophenyl)-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-iodophenyl)-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-iodophenyl)-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide is COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc(I)cc3)C=C(C(=O)N(C)C)O2)cc1.

What is the InChIKey of (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-iodophenyl)-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is ABNZNRSHLSXZGC-DVECYGJZSA-N. The full InChI is InChI=1S/C25H31IN2O7S/c1-27(2)25(30)23-16-19(18-4-6-20(26)7-5-18)17-24(35-23)34-15-13-28(12-14-29)36(31,32)22-10-8-21(33-3)9-11-22/h4-11,16,19,24,29H,12-15,17H2,1-3H3/t19-,24+/m1/s1.

What are the key properties of (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-iodophenyl)-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide?

(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-iodophenyl)-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 630.50 g/mol, XLogP of 2.80, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-iodophenyl)-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23986413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).