1-[[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C21H25BrN4O5S2 — CID 98396251

IUPAC1-[[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)NNC(=S)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C21H25BrN4O5S2/c1-2-30-18-10-7-15(22)12-19(18)33(28,29)26-16-8-5-14(6-9-16)20(27)24-25-21(32)23-13-17-4-3-11-31-17/h5-10,12,17,26H,2-4,11,13H2,1H3,(H,24,27)(H2,23,25,32)/t17-/m0/s1
InChIKeyBJDSVTJAKQXDLJ-KRWDZBQOSA-N
MW557.49 g/mol
LogP2.94
Rot. Bonds8

About 1-[[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 98396251) has the molecular formula C21H25BrN4O5S2 and a molecular weight of 557.49 g/mol. Its IUPAC name is 1-[[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID98396251
Molecular FormulaC21H25BrN4O5S2
Molecular Weight557.49 g/mol
Exact Mass556.04
IUPAC Name1-[[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)NNC(=S)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C21H25BrN4O5S2/c1-2-30-18-10-7-15(22)12-19(18)33(28,29)26-16-8-5-14(6-9-16)20(27)24-25-21(32)23-13-17-4-3-11-31-17/h5-10,12,17,26H,2-4,11,13H2,1H3,(H,24,27)(H2,23,25,32)/t17-/m0/s1
InChIKeyBJDSVTJAKQXDLJ-KRWDZBQOSA-N
XLogP2.94
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.49
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea with MolForge

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Related Compounds

1-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4676675
1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 27000622
1-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 41144560
4-[(4-ethoxyphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26871354
1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4511223
4-[(3,4-dimethylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 43005963
4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]-N-[1-(4-bromophenyl)-2-methylpropyl]benzamide
CID 166348114
5-bromo-2-(2-methoxyethoxy)-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 17357529
4-(ethylsulfonylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 2995704
N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]acetamide
CID 1172906
1-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637230
1-[(3-methylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47005571

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 98396251) is 1-[[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)NNC(=S)NC[C@@H]2CCCO2)cc1.
What is the InChIKey of 1-[[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is BJDSVTJAKQXDLJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25BrN4O5S2/c1-2-30-18-10-7-15(22)12-19(18)33(28,29)26-16-8-5-14(6-9-16)20(27)24-25-21(32)23-13-17-4-3-11-31-17/h5-10,12,17,26H,2-4,11,13H2,1H3,(H,24,27)(H2,23,25,32)/t17-/m0/s1.
What are the key properties of 1-[[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 557.49 g/mol, XLogP of 2.94, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 98396251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).