N-[2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide

C28H31N5O7S3 — CID 18184212

IUPACN-[2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(C2CC2)nc1OCCNS(=O)(=O)c1cccs1
InChIInChI=1S/C28H31N5O7S3/c1-18(2)20-12-13-23(29-17-20)42(34,35)33-27-25(40-22-8-5-4-7-21(22)38-3)28(32-26(31-27)19-10-11-19)39-15-14-30-43(36,37)24-9-6-16-41-24/h4-9,12-13,16-19,30H,10-11,14-15H2,1-3H3,(H,31,32,33)
InChIKeyNGXXDNQLCHZLEH-UHFFFAOYSA-N
MW645.79 g/mol
LogP4.89
Rot. Bonds14

About N-[2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide

N-[2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide (PubChem CID 18184212) has the molecular formula C28H31N5O7S3 and a molecular weight of 645.79 g/mol. Its IUPAC name is N-[2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
PubChem CID18184212
Molecular FormulaC28H31N5O7S3
Molecular Weight645.79 g/mol
Exact Mass645.14
IUPAC NameN-[2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(C2CC2)nc1OCCNS(=O)(=O)c1cccs1
InChIInChI=1S/C28H31N5O7S3/c1-18(2)20-12-13-23(29-17-20)42(34,35)33-27-25(40-22-8-5-4-7-21(22)38-3)28(32-26(31-27)19-10-11-19)39-15-14-30-43(36,37)24-9-6-16-41-24/h4-9,12-13,16-19,30H,10-11,14-15H2,1-3H3,(H,31,32,33)
InChIKeyNGXXDNQLCHZLEH-UHFFFAOYSA-N
XLogP4.89
TPSA158.70 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.79
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 N-[2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?
The IUPAC name of N-[2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide (CID 18184212) is N-[2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide.
What is the SMILES notation for N-[2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?
The canonical SMILES for N-[2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(C2CC2)nc1OCCNS(=O)(=O)c1cccs1.
What is the InChIKey of N-[2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?
The InChIKey is NGXXDNQLCHZLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O7S3/c1-18(2)20-12-13-23(29-17-20)42(34,35)33-27-25(40-22-8-5-4-7-21(22)38-3)28(32-26(31-27)19-10-11-19)39-15-14-30-43(36,37)24-9-6-16-41-24/h4-9,12-13,16-19,30H,10-11,14-15H2,1-3H3,(H,31,32,33).
What are the key properties of N-[2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?
N-[2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide has a molecular weight of 645.79 g/mol, XLogP of 4.89, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide is sourced from PubChem (CID 18184212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).