4-chloro-N-[5-[3-[[(1S)-3-(3-chloro-4-hydroxyphenyl)-1-hydroxypropyl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide

C24H26Cl2N2O7S — CID 70036150

IUPAC4-chloro-N-[5-[3-[[(1S)-3-(3-chloro-4-hydroxyphenyl)-1-hydroxypropyl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(OCC(O)CN[C@@H](O)CCc2ccc(O)c(Cl)c2)ccc1O)c1ccc(Cl)cc1
InChIInChI=1S/C24H26Cl2N2O7S/c25-16-3-6-19(7-4-16)36(33,34)28-21-12-18(5-9-23(21)31)35-14-17(29)13-27-24(32)10-2-15-1-8-22(30)20(26)11-15/h1,3-9,11-12,17,24,27-32H,2,10,13-14H2/t17?,24-/m0/s1
InChIKeyJGMIHLRYIJEXHA-UCSBTNPJSA-N
MW557.45 g/mol
LogP3.49
Rot. Bonds12

About 4-chloro-N-[5-[3-[[(1S)-3-(3-chloro-4-hydroxyphenyl)-1-hydroxypropyl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide

4-chloro-N-[5-[3-[[(1S)-3-(3-chloro-4-hydroxyphenyl)-1-hydroxypropyl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide (PubChem CID 70036150) has the molecular formula C24H26Cl2N2O7S and a molecular weight of 557.45 g/mol. Its IUPAC name is 4-chloro-N-[5-[3-[[(1S)-3-(3-chloro-4-hydroxyphenyl)-1-hydroxypropyl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-[3-[[(1S)-3-(3-chloro-4-hydroxyphenyl)-1-hydroxypropyl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide
PubChem CID70036150
Molecular FormulaC24H26Cl2N2O7S
Molecular Weight557.45 g/mol
Exact Mass556.08
IUPAC Name4-chloro-N-[5-[3-[[(1S)-3-(3-chloro-4-hydroxyphenyl)-1-hydroxypropyl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(OCC(O)CN[C@@H](O)CCc2ccc(O)c(Cl)c2)ccc1O)c1ccc(Cl)cc1
InChIInChI=1S/C24H26Cl2N2O7S/c25-16-3-6-19(7-4-16)36(33,34)28-21-12-18(5-9-23(21)31)35-14-17(29)13-27-24(32)10-2-15-1-8-22(30)20(26)11-15/h1,3-9,11-12,17,24,27-32H,2,10,13-14H2/t17?,24-/m0/s1
InChIKeyJGMIHLRYIJEXHA-UCSBTNPJSA-N
XLogP3.49
TPSA148.35 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.45
LogP ≤ 53.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(2S)-3-[3,3-bis(4-hydroxyphenyl)propylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide
CID 91136445
4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]-2-fluorophenol
CID 67249841
N-[4-[3-[benzyl-[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutyl]phenyl]benzenesulfonamide
CID 154725445
(2S)-1-(4-chlorophenyl)sulfonyl-3-(3,4-dichlorophenoxy)propan-2-ol
CID 6976971
4-chloro-N-(2-hydroxy-3-phenoxypropyl)benzenesulfonamide
CID 166232814
4-chloro-N-(2-chloro-4-methoxyphenyl)benzenesulfonamide
CID 4994976
2-[2-hydroxy-5-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 101042913
1-(4-chloro-3-ethylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 43247705
2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propane-1,3-diol
CID 65314255
[4-[(2R)-2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid
CID 56998172
(4-chlorophenyl)-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methanone
CID 70524382
[3-(4-chlorophenoxy)-2-hydroxypropyl]urea
CID 14685227

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[3-[[(1S)-3-(3-chloro-4-hydroxyphenyl)-1-hydroxypropyl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-[3-[[(1S)-3-(3-chloro-4-hydroxyphenyl)-1-hydroxypropyl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide (CID 70036150) is 4-chloro-N-[5-[3-[[(1S)-3-(3-chloro-4-hydroxyphenyl)-1-hydroxypropyl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-[3-[[(1S)-3-(3-chloro-4-hydroxyphenyl)-1-hydroxypropyl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-[3-[[(1S)-3-(3-chloro-4-hydroxyphenyl)-1-hydroxypropyl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide is O=S(=O)(Nc1cc(OCC(O)CN[C@@H](O)CCc2ccc(O)c(Cl)c2)ccc1O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[5-[3-[[(1S)-3-(3-chloro-4-hydroxyphenyl)-1-hydroxypropyl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide?
The InChIKey is JGMIHLRYIJEXHA-UCSBTNPJSA-N. The full InChI is InChI=1S/C24H26Cl2N2O7S/c25-16-3-6-19(7-4-16)36(33,34)28-21-12-18(5-9-23(21)31)35-14-17(29)13-27-24(32)10-2-15-1-8-22(30)20(26)11-15/h1,3-9,11-12,17,24,27-32H,2,10,13-14H2/t17?,24-/m0/s1.
What are the key properties of 4-chloro-N-[5-[3-[[(1S)-3-(3-chloro-4-hydroxyphenyl)-1-hydroxypropyl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide?
4-chloro-N-[5-[3-[[(1S)-3-(3-chloro-4-hydroxyphenyl)-1-hydroxypropyl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide has a molecular weight of 557.45 g/mol, XLogP of 3.49, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-[3-[[(1S)-3-(3-chloro-4-hydroxyphenyl)-1-hydroxypropyl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide is sourced from PubChem (CID 70036150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).