1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea

C28H33N5O3S — CID 127029486

IUPAC1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea
SMILESCCn1ccc2cc(NC(=O)Nc3ccc(S(=O)(=O)N(CCN(C)C)Cc4ccccc4)cc3)ccc21
InChIInChI=1S/C28H33N5O3S/c1-4-32-17-16-23-20-25(12-15-27(23)32)30-28(34)29-24-10-13-26(14-11-24)37(35,36)33(19-18-31(2)3)21-22-8-6-5-7-9-22/h5-17,20H,4,18-19,21H2,1-3H3,(H2,29,30,34)
InChIKeyOSDICVXSLODULB-UHFFFAOYSA-N
MW519.67 g/mol
LogP5.06
Rot. Bonds10

About 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea

1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea (PubChem CID 127029486) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea.

Molecular Properties

Compound Name1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea
PubChem CID127029486
Molecular FormulaC28H33N5O3S
Molecular Weight519.67 g/mol
Exact Mass519.23
IUPAC Name1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea
SMILESCCn1ccc2cc(NC(=O)Nc3ccc(S(=O)(=O)N(CCN(C)C)Cc4ccccc4)cc3)ccc21
InChIInChI=1S/C28H33N5O3S/c1-4-32-17-16-23-20-25(12-15-27(23)32)30-28(34)29-24-10-13-26(14-11-24)37(35,36)33(19-18-31(2)3)21-22-8-6-5-7-9-22/h5-17,20H,4,18-19,21H2,1-3H3,(H2,29,30,34)
InChIKeyOSDICVXSLODULB-UHFFFAOYSA-N
XLogP5.06
TPSA86.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea with MolForge

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Related Compounds

N-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 55903709
N-benzyl-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 54184847
1-(4-butylphenyl)-3-[1-[2-(dimethylamino)ethyl]indol-5-yl]urea
CID 91111671
2-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]acetic acid
CID 113224421
N-[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-2-oxoethyl]-2-phenylacetamide
CID 49499136
1-(1-methylindol-5-yl)-3-phenylurea;hydrochloride
CID 45259292
methyl 2-[6-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051865
methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
CID 22907062
N-[4-[benzyl(prop-2-enyl)sulfamoyl]phenyl]acetamide
CID 7919284
N-[4-[[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]acetamide
CID 141361158
methyl 2-[(4-acetamidophenyl)sulfonyl-benzylamino]acetate
CID 1119907
2-benzylsulfanyl-N-[4-(dipropylsulfamoyl)phenyl]acetamide
CID 4091251

Frequently Asked Questions

What is the IUPAC name of 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea?
The IUPAC name of 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea (CID 127029486) is 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea.
What is the SMILES notation for 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea?
The canonical SMILES for 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea is CCn1ccc2cc(NC(=O)Nc3ccc(S(=O)(=O)N(CCN(C)C)Cc4ccccc4)cc3)ccc21.
What is the InChIKey of 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea?
The InChIKey is OSDICVXSLODULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-4-32-17-16-23-20-25(12-15-27(23)32)30-28(34)29-24-10-13-26(14-11-24)37(35,36)33(19-18-31(2)3)21-22-8-6-5-7-9-22/h5-17,20H,4,18-19,21H2,1-3H3,(H2,29,30,34).
What are the key properties of 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea?
1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea has a molecular weight of 519.67 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea is sourced from PubChem (CID 127029486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).