1-[4-[[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]sulfamoyl]phenyl]-3-hexylurea

C30H39ClN4O5S — CID 11204204

IUPAC1-[4-[[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]sulfamoyl]phenyl]-3-hexylurea
SMILESCCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCN[C@@H](C)[C@H](O)c3ccc(O)cc3)c(Cl)c2)cc1
InChIInChI=1S/C30H39ClN4O5S/c1-3-4-5-6-18-33-30(38)34-24-11-15-27(16-12-24)41(39,40)35-25-10-7-22(28(31)20-25)17-19-32-21(2)29(37)23-8-13-26(36)14-9-23/h7-16,20-21,29,32,35-37H,3-6,17-19H2,1-2H3,(H2,33,34,38)/t21-,29-/m0/s1
InChIKeyPJLUHFIEQKUQGS-LGGPFLRQSA-N
MW603.19 g/mol
LogP5.80
Rot. Bonds15

About 1-[4-[[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]sulfamoyl]phenyl]-3-hexylurea

1-[4-[[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]sulfamoyl]phenyl]-3-hexylurea (PubChem CID 11204204) has the molecular formula C30H39ClN4O5S and a molecular weight of 603.19 g/mol. Its IUPAC name is 1-[4-[[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]sulfamoyl]phenyl]-3-hexylurea.

Molecular Properties

Compound Name1-[4-[[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]sulfamoyl]phenyl]-3-hexylurea
PubChem CID11204204
Molecular FormulaC30H39ClN4O5S
Molecular Weight603.19 g/mol
Exact Mass602.23
IUPAC Name1-[4-[[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]sulfamoyl]phenyl]-3-hexylurea
SMILESCCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCN[C@@H](C)[C@H](O)c3ccc(O)cc3)c(Cl)c2)cc1
InChIInChI=1S/C30H39ClN4O5S/c1-3-4-5-6-18-33-30(38)34-24-11-15-27(16-12-24)41(39,40)35-25-10-7-22(28(31)20-25)17-19-32-21(2)29(37)23-8-13-26(36)14-9-23/h7-16,20-21,29,32,35-37H,3-6,17-19H2,1-2H3,(H2,33,34,38)/t21-,29-/m0/s1
InChIKeyPJLUHFIEQKUQGS-LGGPFLRQSA-N
XLogP5.80
TPSA139.79 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.19
LogP ≤ 55.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]sulfamoyl]phenyl]-3-hexylurea with MolForge

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Related Compounds

ethyl 2-[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate
CID 10525427
1-hexyl-3-[4-[[4-[(5S)-5-hydroxy-6-(4-hydroxyphenoxy)hexyl]phenyl]sulfamoyl]phenyl]urea
CID 159473669
N-heptyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]acetamide
CID 137435031
2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-N-octylacetamide
CID 137435186
1-(4-chlorophenyl)-3-undecylurea
CID 3711116
1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea
CID 18183904
(2R)-N-hexyl-4-methyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]pentanamide
CID 137435097
1-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]octan-3-one
CID 110183311
4-(butylcarbamoylamino)benzenesulfonyl chloride
CID 2757350
octadecyl N-[4-[(4-hydroxyphenyl)sulfamoyl]phenyl]carbamate
CID 19594257
(2S)-2-[[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-(4-chlorophenyl)-N-octylpropanamide
CID 137435044
2-chloro-4-(hexylcarbamoylamino)-N-methylbenzamide
CID 60543564

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]sulfamoyl]phenyl]-3-hexylurea?
The IUPAC name of 1-[4-[[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]sulfamoyl]phenyl]-3-hexylurea (CID 11204204) is 1-[4-[[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]sulfamoyl]phenyl]-3-hexylurea.
What is the SMILES notation for 1-[4-[[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]sulfamoyl]phenyl]-3-hexylurea?
The canonical SMILES for 1-[4-[[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]sulfamoyl]phenyl]-3-hexylurea is CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCN[C@@H](C)[C@H](O)c3ccc(O)cc3)c(Cl)c2)cc1.
What is the InChIKey of 1-[4-[[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]sulfamoyl]phenyl]-3-hexylurea?
The InChIKey is PJLUHFIEQKUQGS-LGGPFLRQSA-N. The full InChI is InChI=1S/C30H39ClN4O5S/c1-3-4-5-6-18-33-30(38)34-24-11-15-27(16-12-24)41(39,40)35-25-10-7-22(28(31)20-25)17-19-32-21(2)29(37)23-8-13-26(36)14-9-23/h7-16,20-21,29,32,35-37H,3-6,17-19H2,1-2H3,(H2,33,34,38)/t21-,29-/m0/s1.
What are the key properties of 1-[4-[[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]sulfamoyl]phenyl]-3-hexylurea?
1-[4-[[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]sulfamoyl]phenyl]-3-hexylurea has a molecular weight of 603.19 g/mol, XLogP of 5.80, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]sulfamoyl]phenyl]-3-hexylurea is sourced from PubChem (CID 11204204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).