1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-iodophenyl)thiourea

C22H21IN4O3S2 — CID 139248541

IUPAC1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-iodophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(I)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21IN4O3S2/c23-17-11-13-18(14-12-17)24-22(31)26-25-21(28)20(15-16-7-3-1-4-8-16)27-32(29,30)19-9-5-2-6-10-19/h1-14,20,27H,15H2,(H,25,28)(H2,24,26,31)/t20-/m0/s1
InChIKeyWMNMOAALANHLHT-FQEVSTJZSA-N
MW580.47 g/mol
LogP3.20
Rot. Bonds7

About 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-iodophenyl)thiourea

1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-iodophenyl)thiourea (PubChem CID 139248541) has the molecular formula C22H21IN4O3S2 and a molecular weight of 580.47 g/mol. Its IUPAC name is 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-iodophenyl)thiourea.

Molecular Properties

Compound Name1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-iodophenyl)thiourea
PubChem CID139248541
Molecular FormulaC22H21IN4O3S2
Molecular Weight580.47 g/mol
Exact Mass580.01
IUPAC Name1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-iodophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(I)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21IN4O3S2/c23-17-11-13-18(14-12-17)24-22(31)26-25-21(28)20(15-16-7-3-1-4-8-16)27-32(29,30)19-9-5-2-6-10-19/h1-14,20,27H,15H2,(H,25,28)(H2,24,26,31)/t20-/m0/s1
InChIKeyWMNMOAALANHLHT-FQEVSTJZSA-N
XLogP3.20
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.47
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylphenyl)thiourea
CID 139248529
(2R)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
CID 126338622
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
(2S)-N-(4-bromophenyl)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanamide
CID 98302323
2-(benzenesulfonamido)-N-(4-iodophenyl)propanamide
CID 2955850
(2R)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40931965
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
[4-[(2S)-2-(benzenesulfonamido)-3-(methylamino)-3-oxopropyl]phenyl]sulfamic acid
CID 10364401
(2R)-N-(4-chlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540829
(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide
CID 41374475
N-(4-ethylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3913906
(2S)-N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208444

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-iodophenyl)thiourea?
The IUPAC name of 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-iodophenyl)thiourea (CID 139248541) is 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-iodophenyl)thiourea.
What is the SMILES notation for 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-iodophenyl)thiourea?
The canonical SMILES for 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-iodophenyl)thiourea is O=C(NNC(=S)Nc1ccc(I)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-iodophenyl)thiourea?
The InChIKey is WMNMOAALANHLHT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21IN4O3S2/c23-17-11-13-18(14-12-17)24-22(31)26-25-21(28)20(15-16-7-3-1-4-8-16)27-32(29,30)19-9-5-2-6-10-19/h1-14,20,27H,15H2,(H,25,28)(H2,24,26,31)/t20-/m0/s1.
What are the key properties of 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-iodophenyl)thiourea?
1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-iodophenyl)thiourea has a molecular weight of 580.47 g/mol, XLogP of 3.20, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-iodophenyl)thiourea is sourced from PubChem (CID 139248541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).