[(2R,3R)-3-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butan-2-yl] N-(3-imidazol-1-ylpropyl)carbamate

C24H28Cl2N4O5S — CID 142014045

IUPAC[(2R,3R)-3-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butan-2-yl] N-(3-imidazol-1-ylpropyl)carbamate
SMILESC[C@H]([C@@H](C)OC(=O)NCCCn1ccnc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H28Cl2N4O5S/c1-17(18(2)35-24(32)28-10-3-12-29-13-11-27-16-29)30(23-14-21(26)5-4-19(23)15-31)36(33,34)22-8-6-20(25)7-9-22/h4-9,11,13-14,16-18,31H,3,10,12,15H2,1-2H3,(H,28,32)/t17-,18-/m1/s1
InChIKeyUNLPOJBOKVVNHE-QZTJIDSGSA-N
MW555.48 g/mol
LogP4.47
Rot. Bonds11

About [(2R,3R)-3-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butan-2-yl] N-(3-imidazol-1-ylpropyl)carbamate

[(2R,3R)-3-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butan-2-yl] N-(3-imidazol-1-ylpropyl)carbamate (PubChem CID 142014045) has the molecular formula C24H28Cl2N4O5S and a molecular weight of 555.48 g/mol. Its IUPAC name is [(2R,3R)-3-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butan-2-yl] N-(3-imidazol-1-ylpropyl)carbamate.

Molecular Properties

Compound Name[(2R,3R)-3-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butan-2-yl] N-(3-imidazol-1-ylpropyl)carbamate
PubChem CID142014045
Molecular FormulaC24H28Cl2N4O5S
Molecular Weight555.48 g/mol
Exact Mass554.12
IUPAC Name[(2R,3R)-3-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butan-2-yl] N-(3-imidazol-1-ylpropyl)carbamate
SMILESC[C@H]([C@@H](C)OC(=O)NCCCn1ccnc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H28Cl2N4O5S/c1-17(18(2)35-24(32)28-10-3-12-29-13-11-27-16-29)30(23-14-21(26)5-4-19(23)15-31)36(33,34)22-8-6-20(25)7-9-22/h4-9,11,13-14,16-18,31H,3,10,12,15H2,1-2H3,(H,28,32)/t17-,18-/m1/s1
InChIKeyUNLPOJBOKVVNHE-QZTJIDSGSA-N
XLogP4.47
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.48
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl] N-(3-imidazol-1-ylpropyl)-N-methylcarbamate
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propan-2-yl N-(4-imidazol-1-ylbutyl)carbamate
CID 116655262
[(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane
CID 161186653
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(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)propanamide
CID 100554000
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CID 51155817
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4-chloro-N-(3-imidazol-1-ylpropyl)-1,3-dimethylpyrazole-5-carboxamide
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1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(3-imidazol-1-ylpropyl)urea
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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butan-2-yl] N-(3-imidazol-1-ylpropyl)carbamate?
The IUPAC name of [(2R,3R)-3-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butan-2-yl] N-(3-imidazol-1-ylpropyl)carbamate (CID 142014045) is [(2R,3R)-3-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butan-2-yl] N-(3-imidazol-1-ylpropyl)carbamate.
What is the SMILES notation for [(2R,3R)-3-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butan-2-yl] N-(3-imidazol-1-ylpropyl)carbamate?
The canonical SMILES for [(2R,3R)-3-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butan-2-yl] N-(3-imidazol-1-ylpropyl)carbamate is C[C@H]([C@@H](C)OC(=O)NCCCn1ccnc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R,3R)-3-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butan-2-yl] N-(3-imidazol-1-ylpropyl)carbamate?
The InChIKey is UNLPOJBOKVVNHE-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H28Cl2N4O5S/c1-17(18(2)35-24(32)28-10-3-12-29-13-11-27-16-29)30(23-14-21(26)5-4-19(23)15-31)36(33,34)22-8-6-20(25)7-9-22/h4-9,11,13-14,16-18,31H,3,10,12,15H2,1-2H3,(H,28,32)/t17-,18-/m1/s1.
What are the key properties of [(2R,3R)-3-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butan-2-yl] N-(3-imidazol-1-ylpropyl)carbamate?
[(2R,3R)-3-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butan-2-yl] N-(3-imidazol-1-ylpropyl)carbamate has a molecular weight of 555.48 g/mol, XLogP of 4.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butan-2-yl] N-(3-imidazol-1-ylpropyl)carbamate is sourced from PubChem (CID 142014045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).