N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride

C22H36Cl2N4O8S2 — CID 21438072

IUPACN-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride
SMILESCS(=O)(=O)Nc1cc(C(O)CNCCCCNCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)ccc1O.Cl.Cl
InChIInChI=1S/C22H34N4O8S2.2ClH/c1-35(31,32)25-17-11-15(5-7-19(17)27)21(29)13-23-9-3-4-10-24-14-22(30)16-6-8-20(28)18(12-16)26-36(2,33)34;;/h5-8,11-12,21-30H,3-4,9-10,13-14H2,1-2H3;2*1H
InChIKeyLDUZOXRAPZBTJG-UHFFFAOYSA-N
MW619.59 g/mol
LogP1.41
Rot. Bonds15

About N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride

N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride (PubChem CID 21438072) has the molecular formula C22H36Cl2N4O8S2 and a molecular weight of 619.59 g/mol. Its IUPAC name is N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride
PubChem CID21438072
Molecular FormulaC22H36Cl2N4O8S2
Molecular Weight619.59 g/mol
Exact Mass618.14
IUPAC NameN-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride
SMILESCS(=O)(=O)Nc1cc(C(O)CNCCCCNCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)ccc1O.Cl.Cl
InChIInChI=1S/C22H34N4O8S2.2ClH/c1-35(31,32)25-17-11-15(5-7-19(17)27)21(29)13-23-9-3-4-10-24-14-22(30)16-6-8-20(28)18(12-16)26-36(2,33)34;;/h5-8,11-12,21-30H,3-4,9-10,13-14H2,1-2H3;2*1H
InChIKeyLDUZOXRAPZBTJG-UHFFFAOYSA-N
XLogP1.41
TPSA197.32 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.59
LogP ≤ 51.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
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N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 23134227
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CID 22161748
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
CID 11317990
4-[(1R)-2-[6-[[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]benzene-1,2-diol
CID 24993924
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CID 69330076
2-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propanoic acid
CID 19073140
N-[6-hydroxy-3-[1-hydroxy-2-[6-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)-2-methylphenyl]ethyl]amino]hexylamino]ethyl]-2-methylphenyl]methanesulfonamide;dihydrochloride
CID 70631791
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4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69102642
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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride?
The IUPAC name of N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride (CID 21438072) is N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride.
What is the SMILES notation for N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride?
The canonical SMILES for N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride is CS(=O)(=O)Nc1cc(C(O)CNCCCCNCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)ccc1O.Cl.Cl.
What is the InChIKey of N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride?
The InChIKey is LDUZOXRAPZBTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O8S2.2ClH/c1-35(31,32)25-17-11-15(5-7-19(17)27)21(29)13-23-9-3-4-10-24-14-22(30)16-6-8-20(28)18(12-16)26-36(2,33)34;;/h5-8,11-12,21-30H,3-4,9-10,13-14H2,1-2H3;2*1H.
What are the key properties of N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride?
N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride has a molecular weight of 619.59 g/mol, XLogP of 1.41, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride is sourced from PubChem (CID 21438072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).