1-methyl-3-[4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl]urea

C12H13N3O5S3 — CID 76852481

IUPAC1-methyl-3-[4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl]urea
SMILESCNC(=O)Nc1ccc(S(=O)(=O)c2ccc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C12H13N3O5S3/c1-14-12(16)15-8-2-4-9(5-3-8)22(17,18)10-6-7-11(21-10)23(13,19)20/h2-7H,1H3,(H2,13,19,20)(H2,14,15,16)
InChIKeyZFCYPXHHSYJCAE-UHFFFAOYSA-N
MW375.45 g/mol
LogP0.98
Rot. Bonds4

About 1-methyl-3-[4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl]urea

1-methyl-3-[4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl]urea (PubChem CID 76852481) has the molecular formula C12H13N3O5S3 and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-methyl-3-[4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl]urea
PubChem CID76852481
Molecular FormulaC12H13N3O5S3
Molecular Weight375.45 g/mol
Exact Mass375.00
IUPAC Name1-methyl-3-[4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl]urea
SMILESCNC(=O)Nc1ccc(S(=O)(=O)c2ccc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C12H13N3O5S3/c1-14-12(16)15-8-2-4-9(5-3-8)22(17,18)10-6-7-11(21-10)23(13,19)20/h2-7H,1H3,(H2,13,19,20)(H2,14,15,16)
InChIKeyZFCYPXHHSYJCAE-UHFFFAOYSA-N
XLogP0.98
TPSA135.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(methylcarbamoylamino)benzenesulfonic acid
CID 58709255
[4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl] acetate
CID 13390109
N-(4-methylphenyl)-5-(4-methylphenyl)sulfonylthiophene-2-carboxamide
CID 53124608
1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea
CID 19387730
N-[4-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]acetamide
CID 2814518
5-(3,4-dichlorophenyl)sulfonylthiophene-2-sulfonamide
CID 76852477
1-carbamoyl-3-(4-sulfamoylphenyl)urea
CID 86191002
5-methyl-N-(4-sulfamoylphenyl)thiophene-2-carboxamide
CID 36865757
5-methyl-N-[4-(methylcarbamoylamino)phenyl]thiophene-2-carboxamide
CID 52555639
N-[4-(4-acetamidophenyl)sulfonylphenyl]acetamide azide
CID 159711754
2-amino-N-[4-(methylcarbamoylamino)phenyl]acetamide
CID 43710915
[(4-sulfamoylphenyl)carbamoylamino] 2-methylprop-2-enoate
CID 175278982

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl]urea?
The IUPAC name of 1-methyl-3-[4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl]urea (CID 76852481) is 1-methyl-3-[4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl]urea?
The canonical SMILES for 1-methyl-3-[4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl]urea is CNC(=O)Nc1ccc(S(=O)(=O)c2ccc(S(N)(=O)=O)s2)cc1.
What is the InChIKey of 1-methyl-3-[4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl]urea?
The InChIKey is ZFCYPXHHSYJCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S3/c1-14-12(16)15-8-2-4-9(5-3-8)22(17,18)10-6-7-11(21-10)23(13,19)20/h2-7H,1H3,(H2,13,19,20)(H2,14,15,16).
What are the key properties of 1-methyl-3-[4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl]urea?
1-methyl-3-[4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl]urea has a molecular weight of 375.45 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(5-sulfamoylthiophen-2-yl)sulfonylphenyl]urea is sourced from PubChem (CID 76852481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).