1-[(2S)-4-(4-bromophenyl)butan-2-yl]-3-[(1R)-1-(3-sulfamoylphenyl)ethyl]urea

C19H24BrN3O3S — CID 52510601

IUPAC1-[(2S)-4-(4-bromophenyl)butan-2-yl]-3-[(1R)-1-(3-sulfamoylphenyl)ethyl]urea
SMILESC[C@@H](CCc1ccc(Br)cc1)NC(=O)N[C@H](C)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C19H24BrN3O3S/c1-13(6-7-15-8-10-17(20)11-9-15)22-19(24)23-14(2)16-4-3-5-18(12-16)27(21,25)26/h3-5,8-14H,6-7H2,1-2H3,(H2,21,25,26)(H2,22,23,24)/t13-,14+/m0/s1
InChIKeyJDECCCFEUPEGJV-UONOGXRCSA-N
MW454.39 g/mol
LogP3.48
Rot. Bonds7

About 1-[(2S)-4-(4-bromophenyl)butan-2-yl]-3-[(1R)-1-(3-sulfamoylphenyl)ethyl]urea

1-[(2S)-4-(4-bromophenyl)butan-2-yl]-3-[(1R)-1-(3-sulfamoylphenyl)ethyl]urea (PubChem CID 52510601) has the molecular formula C19H24BrN3O3S and a molecular weight of 454.39 g/mol. Its IUPAC name is 1-[(2S)-4-(4-bromophenyl)butan-2-yl]-3-[(1R)-1-(3-sulfamoylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(2S)-4-(4-bromophenyl)butan-2-yl]-3-[(1R)-1-(3-sulfamoylphenyl)ethyl]urea
PubChem CID52510601
Molecular FormulaC19H24BrN3O3S
Molecular Weight454.39 g/mol
Exact Mass453.07
IUPAC Name1-[(2S)-4-(4-bromophenyl)butan-2-yl]-3-[(1R)-1-(3-sulfamoylphenyl)ethyl]urea
SMILESC[C@@H](CCc1ccc(Br)cc1)NC(=O)N[C@H](C)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C19H24BrN3O3S/c1-13(6-7-15-8-10-17(20)11-9-15)22-19(24)23-14(2)16-4-3-5-18(12-16)27(21,25)26/h3-5,8-14H,6-7H2,1-2H3,(H2,21,25,26)(H2,22,23,24)/t13-,14+/m0/s1
InChIKeyJDECCCFEUPEGJV-UONOGXRCSA-N
XLogP3.48
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-4-(4-bromophenyl)butan-2-yl]-3-[(1R)-1-(3-sulfamoylphenyl)ethyl]urea with MolForge

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Related Compounds

(3S)-3-methyl-5-phenyl-N-[(1S)-1-(3-sulfamoylphenyl)ethyl]pentanamide
CID 52517225
1,1-diethyl-3-[1-(3-sulfamoylphenyl)ethyl]urea
CID 112729478
3-methyl-N-[1-(3-sulfamoylphenyl)ethyl]pentanamide
CID 114876353
2-(3-methoxy-4-methylphenyl)-N-[1-(3-sulfamoylphenyl)ethyl]acetamide
CID 17483575
1-[(4-fluorophenyl)methyl]-1-methyl-3-[1-(3-sulfamoylphenyl)ethyl]urea
CID 75833918
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[1-(3-sulfamoylphenyl)ethyl]urea
CID 55743624
2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(3-sulfamoylphenyl)ethyl]acetamide
CID 51213542
N-[1-(3-sulfamoylphenyl)ethyl]pyridine-4-carboxamide
CID 51213435
3,5-dichloro-N-[1-(3-sulfamoylphenyl)ethyl]benzamide
CID 51213469
2-propoxy-N-[1-(3-sulfamoylphenyl)ethyl]acetamide
CID 51102309
3-(furan-2-yl)-N-[1-(3-sulfamoylphenyl)ethyl]propanamide
CID 51213557
3-[1-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 43232021

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(4-bromophenyl)butan-2-yl]-3-[(1R)-1-(3-sulfamoylphenyl)ethyl]urea?
The IUPAC name of 1-[(2S)-4-(4-bromophenyl)butan-2-yl]-3-[(1R)-1-(3-sulfamoylphenyl)ethyl]urea (CID 52510601) is 1-[(2S)-4-(4-bromophenyl)butan-2-yl]-3-[(1R)-1-(3-sulfamoylphenyl)ethyl]urea.
What is the SMILES notation for 1-[(2S)-4-(4-bromophenyl)butan-2-yl]-3-[(1R)-1-(3-sulfamoylphenyl)ethyl]urea?
The canonical SMILES for 1-[(2S)-4-(4-bromophenyl)butan-2-yl]-3-[(1R)-1-(3-sulfamoylphenyl)ethyl]urea is C[C@@H](CCc1ccc(Br)cc1)NC(=O)N[C@H](C)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 1-[(2S)-4-(4-bromophenyl)butan-2-yl]-3-[(1R)-1-(3-sulfamoylphenyl)ethyl]urea?
The InChIKey is JDECCCFEUPEGJV-UONOGXRCSA-N. The full InChI is InChI=1S/C19H24BrN3O3S/c1-13(6-7-15-8-10-17(20)11-9-15)22-19(24)23-14(2)16-4-3-5-18(12-16)27(21,25)26/h3-5,8-14H,6-7H2,1-2H3,(H2,21,25,26)(H2,22,23,24)/t13-,14+/m0/s1.
What are the key properties of 1-[(2S)-4-(4-bromophenyl)butan-2-yl]-3-[(1R)-1-(3-sulfamoylphenyl)ethyl]urea?
1-[(2S)-4-(4-bromophenyl)butan-2-yl]-3-[(1R)-1-(3-sulfamoylphenyl)ethyl]urea has a molecular weight of 454.39 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(4-bromophenyl)butan-2-yl]-3-[(1R)-1-(3-sulfamoylphenyl)ethyl]urea is sourced from PubChem (CID 52510601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).