N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide

C34H37N5O6S2 — CID 58295880

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide
SMILESCOc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN(Cc5cccnc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C34H37N5O6S2/c1-44-29-13-12-25(21-30(29)45-2)27(10-5-15-36-47(42,43)31-11-6-20-46-31)39-33(40)26-8-3-9-28(32(26)34(39)41)38-18-16-37(17-19-38)23-24-7-4-14-35-22-24/h3-4,6-9,11-14,20-22,27,36H,5,10,15-19,23H2,1-2H3/t27-/m1/s1
InChIKeyUEKOOKMOSCEYKL-HHHXNRCGSA-N
MW675.83 g/mol
LogP4.58
Rot. Bonds13

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide (PubChem CID 58295880) has the molecular formula C34H37N5O6S2 and a molecular weight of 675.83 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide
PubChem CID58295880
Molecular FormulaC34H37N5O6S2
Molecular Weight675.83 g/mol
Exact Mass675.22
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide
SMILESCOc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN(Cc5cccnc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C34H37N5O6S2/c1-44-29-13-12-25(21-30(29)45-2)27(10-5-15-36-47(42,43)31-11-6-20-46-31)39-33(40)26-8-3-9-28(32(26)34(39)41)38-18-16-37(17-19-38)23-24-7-4-14-35-22-24/h3-4,6-9,11-14,20-22,27,36H,5,10,15-19,23H2,1-2H3/t27-/m1/s1
InChIKeyUEKOOKMOSCEYKL-HHHXNRCGSA-N
XLogP4.58
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.83
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide?
The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide (CID 58295880) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide is COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN(Cc5cccnc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide?
The InChIKey is UEKOOKMOSCEYKL-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H37N5O6S2/c1-44-29-13-12-25(21-30(29)45-2)27(10-5-15-36-47(42,43)31-11-6-20-46-31)39-33(40)26-8-3-9-28(32(26)34(39)41)38-18-16-37(17-19-38)23-24-7-4-14-35-22-24/h3-4,6-9,11-14,20-22,27,36H,5,10,15-19,23H2,1-2H3/t27-/m1/s1.
What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide has a molecular weight of 675.83 g/mol, XLogP of 4.58, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide is sourced from PubChem (CID 58295880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).