N-[5-[(2S)-3-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide

C30H34N4O7S2 — CID 10121958

IUPACN-[5-[(2S)-3-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide
SMILESO=C1NC(=O)C(Cc2ccc(N3CCC(NC[C@H](O)COc4ccc(O)c(NS(=O)(=O)c5ccccc5)c4)CC3)cc2)S1
InChIInChI=1S/C30H34N4O7S2/c35-23(19-41-24-10-11-27(36)26(17-24)33-43(39,40)25-4-2-1-3-5-25)18-31-21-12-14-34(15-13-21)22-8-6-20(7-9-22)16-28-29(37)32-30(38)42-28/h1-11,17,21,23,28,31,33,35-36H,12-16,18-19H2,(H,32,37,38)/t23-,28?/m0/s1
InChIKeyCXVHPGGPEBKTLG-UHFKCPIBSA-N
MW626.76 g/mol
LogP3.09
Rot. Bonds12

About N-[5-[(2S)-3-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide

N-[5-[(2S)-3-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide (PubChem CID 10121958) has the molecular formula C30H34N4O7S2 and a molecular weight of 626.76 g/mol. Its IUPAC name is N-[5-[(2S)-3-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(2S)-3-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide
PubChem CID10121958
Molecular FormulaC30H34N4O7S2
Molecular Weight626.76 g/mol
Exact Mass626.19
IUPAC NameN-[5-[(2S)-3-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide
SMILESO=C1NC(=O)C(Cc2ccc(N3CCC(NC[C@H](O)COc4ccc(O)c(NS(=O)(=O)c5ccccc5)c4)CC3)cc2)S1
InChIInChI=1S/C30H34N4O7S2/c35-23(19-41-24-10-11-27(36)26(17-24)33-43(39,40)25-4-2-1-3-5-25)18-31-21-12-14-34(15-13-21)22-8-6-20(7-9-22)16-28-29(37)32-30(38)42-28/h1-11,17,21,23,28,31,33,35-36H,12-16,18-19H2,(H,32,37,38)/t23-,28?/m0/s1
InChIKeyCXVHPGGPEBKTLG-UHFKCPIBSA-N
XLogP3.09
TPSA157.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.76
LogP ≤ 53.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S)-3-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide?
The IUPAC name of N-[5-[(2S)-3-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide (CID 10121958) is N-[5-[(2S)-3-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide.
What is the SMILES notation for N-[5-[(2S)-3-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide?
The canonical SMILES for N-[5-[(2S)-3-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide is O=C1NC(=O)C(Cc2ccc(N3CCC(NC[C@H](O)COc4ccc(O)c(NS(=O)(=O)c5ccccc5)c4)CC3)cc2)S1.
What is the InChIKey of N-[5-[(2S)-3-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide?
The InChIKey is CXVHPGGPEBKTLG-UHFKCPIBSA-N. The full InChI is InChI=1S/C30H34N4O7S2/c35-23(19-41-24-10-11-27(36)26(17-24)33-43(39,40)25-4-2-1-3-5-25)18-31-21-12-14-34(15-13-21)22-8-6-20(7-9-22)16-28-29(37)32-30(38)42-28/h1-11,17,21,23,28,31,33,35-36H,12-16,18-19H2,(H,32,37,38)/t23-,28?/m0/s1.
What are the key properties of N-[5-[(2S)-3-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide?
N-[5-[(2S)-3-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide has a molecular weight of 626.76 g/mol, XLogP of 3.09, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S)-3-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide is sourced from PubChem (CID 10121958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).