3-iodo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[2-(3-oxomorpholin-4-yl)ethylsulfonyl]benzenesulfonamide

About 3-iodo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[2-(3-oxomorpholin-4-yl)ethylsulfonyl]benzenesulfonamide

3-iodo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[2-(3-oxomorpholin-4-yl)ethylsulfonyl]benzenesulfonamide (PubChem CID 135149917) has the molecular formula C37H39IN6O9S2 and a molecular weight of 902.79 g/mol. Its IUPAC name is 3-iodo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[2-(3-oxomorpholin-4-yl)ethylsulfonyl]benzenesulfonamide.

Molecular Properties

Compound Name	3-iodo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[2-(3-oxomorpholin-4-yl)ethylsulfonyl]benzenesulfonamide
PubChem CID	135149917
Molecular Formula	C37H39IN6O9S2
Molecular Weight	902.79 g/mol
Exact Mass	902.13
IUPAC Name	3-iodo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[2-(3-oxomorpholin-4-yl)ethylsulfonyl]benzenesulfonamide
SMILES	COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)CCN3CCOCC3=O)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChI	InChI=1S/C37H39IN6O9S2/c1-50-29-10-4-26(5-11-29)22-43(23-27-6-12-30(51-2)13-7-27)55(48,49)36-33(54(46,47)21-19-42-18-20-53-25-34(42)45)17-16-32(38)35(36)37-39-41-44(40-37)24-28-8-14-31(52-3)15-9-28/h4-17H,18-25H2,1-3H3
InChIKey	XDCPPOJHQOOVTM-UHFFFAOYSA-N
XLogP	4.04
TPSA	172.35 Å²
H-Bond Donors
H-Bond Acceptors	13
Rotatable Bonds	16
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.79
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[2-(3-oxomorpholin-4-yl)ethylsulfonyl]benzenesulfonamide?

The IUPAC name of 3-iodo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[2-(3-oxomorpholin-4-yl)ethylsulfonyl]benzenesulfonamide (CID 135149917) is 3-iodo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[2-(3-oxomorpholin-4-yl)ethylsulfonyl]benzenesulfonamide.

What is the SMILES notation for 3-iodo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[2-(3-oxomorpholin-4-yl)ethylsulfonyl]benzenesulfonamide?

The canonical SMILES for 3-iodo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[2-(3-oxomorpholin-4-yl)ethylsulfonyl]benzenesulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)CCN3CCOCC3=O)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of 3-iodo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[2-(3-oxomorpholin-4-yl)ethylsulfonyl]benzenesulfonamide?

The InChIKey is XDCPPOJHQOOVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39IN6O9S2/c1-50-29-10-4-26(5-11-29)22-43(23-27-6-12-30(51-2)13-7-27)55(48,49)36-33(54(46,47)21-19-42-18-20-53-25-34(42)45)17-16-32(38)35(36)37-39-41-44(40-37)24-28-8-14-31(52-3)15-9-28/h4-17H,18-25H2,1-3H3.

What are the key properties of 3-iodo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[2-(3-oxomorpholin-4-yl)ethylsulfonyl]benzenesulfonamide?

3-iodo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[2-(3-oxomorpholin-4-yl)ethylsulfonyl]benzenesulfonamide has a molecular weight of 902.79 g/mol, XLogP of 4.04, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-iodo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[2-(3-oxomorpholin-4-yl)ethylsulfonyl]benzenesulfonamide is sourced from PubChem (CID 135149917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).