1-(4-methoxyphenyl)sulfonyl-3-[2-[(4-methoxyphenyl)sulfonylcarbamoylamino]ethyl]urea

C18H22N4O8S2 — CID 19966645

IUPAC1-(4-methoxyphenyl)sulfonyl-3-[2-[(4-methoxyphenyl)sulfonylcarbamoylamino]ethyl]urea
SMILESCOc1ccc(S(=O)(=O)NC(=O)NCCNC(=O)NS(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C18H22N4O8S2/c1-29-13-3-7-15(8-4-13)31(25,26)21-17(23)19-11-12-20-18(24)22-32(27,28)16-9-5-14(30-2)6-10-16/h3-10H,11-12H2,1-2H3,(H2,19,21,23)(H2,20,22,24)
InChIKeyYADPALXYNSBVHL-UHFFFAOYSA-N
MW486.53 g/mol
LogP0.38
Rot. Bonds9

About 1-(4-methoxyphenyl)sulfonyl-3-[2-[(4-methoxyphenyl)sulfonylcarbamoylamino]ethyl]urea

1-(4-methoxyphenyl)sulfonyl-3-[2-[(4-methoxyphenyl)sulfonylcarbamoylamino]ethyl]urea (PubChem CID 19966645) has the molecular formula C18H22N4O8S2 and a molecular weight of 486.53 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-3-[2-[(4-methoxyphenyl)sulfonylcarbamoylamino]ethyl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-3-[2-[(4-methoxyphenyl)sulfonylcarbamoylamino]ethyl]urea
PubChem CID19966645
Molecular FormulaC18H22N4O8S2
Molecular Weight486.53 g/mol
Exact Mass486.09
IUPAC Name1-(4-methoxyphenyl)sulfonyl-3-[2-[(4-methoxyphenyl)sulfonylcarbamoylamino]ethyl]urea
SMILESCOc1ccc(S(=O)(=O)NC(=O)NCCNC(=O)NS(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C18H22N4O8S2/c1-29-13-3-7-15(8-4-13)31(25,26)21-17(23)19-11-12-20-18(24)22-32(27,28)16-9-5-14(30-2)6-10-16/h3-10H,11-12H2,1-2H3,(H2,19,21,23)(H2,20,22,24)
InChIKeyYADPALXYNSBVHL-UHFFFAOYSA-N
XLogP0.38
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-3-[2-[(4-methoxyphenyl)sulfonylcarbamoylamino]ethyl]urea?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-3-[2-[(4-methoxyphenyl)sulfonylcarbamoylamino]ethyl]urea (CID 19966645) is 1-(4-methoxyphenyl)sulfonyl-3-[2-[(4-methoxyphenyl)sulfonylcarbamoylamino]ethyl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-3-[2-[(4-methoxyphenyl)sulfonylcarbamoylamino]ethyl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-3-[2-[(4-methoxyphenyl)sulfonylcarbamoylamino]ethyl]urea is COc1ccc(S(=O)(=O)NC(=O)NCCNC(=O)NS(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-3-[2-[(4-methoxyphenyl)sulfonylcarbamoylamino]ethyl]urea?
The InChIKey is YADPALXYNSBVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O8S2/c1-29-13-3-7-15(8-4-13)31(25,26)21-17(23)19-11-12-20-18(24)22-32(27,28)16-9-5-14(30-2)6-10-16/h3-10H,11-12H2,1-2H3,(H2,19,21,23)(H2,20,22,24).
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-3-[2-[(4-methoxyphenyl)sulfonylcarbamoylamino]ethyl]urea?
1-(4-methoxyphenyl)sulfonyl-3-[2-[(4-methoxyphenyl)sulfonylcarbamoylamino]ethyl]urea has a molecular weight of 486.53 g/mol, XLogP of 0.38, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-3-[2-[(4-methoxyphenyl)sulfonylcarbamoylamino]ethyl]urea is sourced from PubChem (CID 19966645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).