N-[5-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-piperidin-4-ylanilino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide

C24H30N4O6S2 — CID 22220328

IUPACN-[5-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-piperidin-4-ylanilino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(C(O)CN(c2ccc(CC3SC(=O)NC3=O)cc2)C2CCNCC2)ccc1O
InChIInChI=1S/C24H30N4O6S2/c1-36(33,34)27-19-13-16(4-7-20(19)29)21(30)14-28(18-8-10-25-11-9-18)17-5-2-15(3-6-17)12-22-23(31)26-24(32)35-22/h2-7,13,18,21-22,25,27,29-30H,8-12,14H2,1H3,(H,26,31,32)
InChIKeyLPCIJLNMNOLEAU-UHFFFAOYSA-N
MW534.66 g/mol
LogP1.95
Rot. Bonds9

About N-[5-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-piperidin-4-ylanilino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide

N-[5-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-piperidin-4-ylanilino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide (PubChem CID 22220328) has the molecular formula C24H30N4O6S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[5-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-piperidin-4-ylanilino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-piperidin-4-ylanilino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
PubChem CID22220328
Molecular FormulaC24H30N4O6S2
Molecular Weight534.66 g/mol
Exact Mass534.16
IUPAC NameN-[5-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-piperidin-4-ylanilino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(C(O)CN(c2ccc(CC3SC(=O)NC3=O)cc2)C2CCNCC2)ccc1O
InChIInChI=1S/C24H30N4O6S2/c1-36(33,34)27-19-13-16(4-7-20(19)29)21(30)14-28(18-8-10-25-11-9-18)17-5-2-15(3-6-17)12-22-23(31)26-24(32)35-22/h2-7,13,18,21-22,25,27,29-30H,8-12,14H2,1H3,(H,26,31,32)
InChIKeyLPCIJLNMNOLEAU-UHFFFAOYSA-N
XLogP1.95
TPSA148.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]piperidin-4-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 22220546
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
5-[(3,4-dihydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3061687
[6-(3-fluoro-4-hydroxyphenyl)-6-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]cyclohexa-1,3-dien-1-yl]-piperidin-4-ylcarbamic acid
CID 24798190
bis(N-[2-hydroxy-5-[hydroxy(piperidin-2-yl)methyl]phenyl]methanesulfonamide);sulfuric acid
CID 131880415
5-[[4-(N-methylanilino)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 173159827
5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3061688
N-[5-[(1R,2S)-2-(cyclopropylamino)-1-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
CID 6602203
2-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]acetic acid
CID 10718924
N-[2-hydroxy-5-[1-hydroxy-2-[[1-[(4-methoxyphenyl)methyl]cyclopentyl]amino]ethyl]phenyl]methanesulfonamide
CID 23106109
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 23134227
5-[[4-(3,3-dimethylbutyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 54157642

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-piperidin-4-ylanilino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-piperidin-4-ylanilino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide (CID 22220328) is N-[5-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-piperidin-4-ylanilino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-piperidin-4-ylanilino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-piperidin-4-ylanilino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide is CS(=O)(=O)Nc1cc(C(O)CN(c2ccc(CC3SC(=O)NC3=O)cc2)C2CCNCC2)ccc1O.
What is the InChIKey of N-[5-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-piperidin-4-ylanilino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?
The InChIKey is LPCIJLNMNOLEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O6S2/c1-36(33,34)27-19-13-16(4-7-20(19)29)21(30)14-28(18-8-10-25-11-9-18)17-5-2-15(3-6-17)12-22-23(31)26-24(32)35-22/h2-7,13,18,21-22,25,27,29-30H,8-12,14H2,1H3,(H,26,31,32).
What are the key properties of N-[5-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-piperidin-4-ylanilino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?
N-[5-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-piperidin-4-ylanilino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide has a molecular weight of 534.66 g/mol, XLogP of 1.95, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-piperidin-4-ylanilino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide is sourced from PubChem (CID 22220328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).