N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-1-ene-1-sulfonamide

C17H18N4O3S — CID 154333338

IUPACN-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-1-ene-1-sulfonamide
SMILESCC=CS(=O)(=O)Nc1c[nH]c2ncnc(OCCc3ccccc3)c12
InChIInChI=1S/C17H18N4O3S/c1-2-10-25(22,23)21-14-11-18-16-15(14)17(20-12-19-16)24-9-8-13-6-4-3-5-7-13/h2-7,10-12,21H,8-9H2,1H3,(H,18,19,20)
InChIKeySTMXZBSMCPIDTI-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.85
Rot. Bonds7

About N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-1-ene-1-sulfonamide

N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-1-ene-1-sulfonamide (PubChem CID 154333338) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-1-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-1-ene-1-sulfonamide
PubChem CID154333338
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC NameN-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-1-ene-1-sulfonamide
SMILESCC=CS(=O)(=O)Nc1c[nH]c2ncnc(OCCc3ccccc3)c12
InChIInChI=1S/C17H18N4O3S/c1-2-10-25(22,23)21-14-11-18-16-15(14)17(20-12-19-16)24-9-8-13-6-4-3-5-7-13/h2-7,10-12,21H,8-9H2,1H3,(H,18,19,20)
InChIKeySTMXZBSMCPIDTI-UHFFFAOYSA-N
XLogP2.85
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
CID 123956787
2-methyl-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 118236693
2-fluoro-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
CID 118236895
(Z)-3-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile
CID 118236704
N-ethenylsulfanyl-4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-amine
CID 123388995
2-methyl-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
CID 118236681
(E)-N-methyl-3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 118236827
3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 123411198
4-oxo-4-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butanal
CID 123476809
2-fluoro-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethanone
CID 118237033
2-phenylethyl (E)-but-2-enoate
CID 5354304
6-(2-phenylethoxy)pyridine-2-carboxylic acid
CID 115001122

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-1-ene-1-sulfonamide?
The IUPAC name of N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-1-ene-1-sulfonamide (CID 154333338) is N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-1-ene-1-sulfonamide.
What is the SMILES notation for N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-1-ene-1-sulfonamide?
The canonical SMILES for N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-1-ene-1-sulfonamide is CC=CS(=O)(=O)Nc1c[nH]c2ncnc(OCCc3ccccc3)c12.
What is the InChIKey of N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-1-ene-1-sulfonamide?
The InChIKey is STMXZBSMCPIDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-2-10-25(22,23)21-14-11-18-16-15(14)17(20-12-19-16)24-9-8-13-6-4-3-5-7-13/h2-7,10-12,21H,8-9H2,1H3,(H,18,19,20).
What are the key properties of N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-1-ene-1-sulfonamide?
N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-1-ene-1-sulfonamide has a molecular weight of 358.42 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-1-ene-1-sulfonamide is sourced from PubChem (CID 154333338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).