4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[(2-hydroxyethylamino)methyl]pyrimidin-4-yl]benzenesulfonamide

C24H29ClN4O5S — CID 19934774

IUPAC4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[(2-hydroxyethylamino)methyl]pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccc(Cl)c(Oc2c(CNCCO)ncnc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C24H29ClN4O5S/c1-24(2,3)16-5-8-18(9-6-16)35(31,32)29-23-22(20(27-15-28-23)14-26-11-12-30)34-21-13-17(33-4)7-10-19(21)25/h5-10,13,15,26,30H,11-12,14H2,1-4H3,(H,27,28,29)
InChIKeyHOLCGMIHDRSJSZ-UHFFFAOYSA-N
MW521.04 g/mol
LogP4.11
Rot. Bonds10

About 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[(2-hydroxyethylamino)methyl]pyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[(2-hydroxyethylamino)methyl]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 19934774) has the molecular formula C24H29ClN4O5S and a molecular weight of 521.04 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[(2-hydroxyethylamino)methyl]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[(2-hydroxyethylamino)methyl]pyrimidin-4-yl]benzenesulfonamide
PubChem CID19934774
Molecular FormulaC24H29ClN4O5S
Molecular Weight521.04 g/mol
Exact Mass520.15
IUPAC Name4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[(2-hydroxyethylamino)methyl]pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccc(Cl)c(Oc2c(CNCCO)ncnc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C24H29ClN4O5S/c1-24(2,3)16-5-8-18(9-6-16)35(31,32)29-23-22(20(27-15-28-23)14-26-11-12-30)34-21-13-17(33-4)7-10-19(21)25/h5-10,13,15,26,30H,11-12,14H2,1-4H3,(H,27,28,29)
InChIKeyHOLCGMIHDRSJSZ-UHFFFAOYSA-N
XLogP4.11
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.04
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[(2-hydroxyethylamino)methyl]pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[(2-hydroxyethylamino)methyl]pyrimidin-4-yl]benzenesulfonamide (CID 19934774) is 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[(2-hydroxyethylamino)methyl]pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[(2-hydroxyethylamino)methyl]pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[(2-hydroxyethylamino)methyl]pyrimidin-4-yl]benzenesulfonamide is COc1ccc(Cl)c(Oc2c(CNCCO)ncnc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[(2-hydroxyethylamino)methyl]pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is HOLCGMIHDRSJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O5S/c1-24(2,3)16-5-8-18(9-6-16)35(31,32)29-23-22(20(27-15-28-23)14-26-11-12-30)34-21-13-17(33-4)7-10-19(21)25/h5-10,13,15,26,30H,11-12,14H2,1-4H3,(H,27,28,29).
What are the key properties of 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[(2-hydroxyethylamino)methyl]pyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[(2-hydroxyethylamino)methyl]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 521.04 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[(2-hydroxyethylamino)methyl]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 19934774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).