N-tert-butyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide

C16H18N4O2S — CID 71019653

IUPACN-tert-butyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ncnc2[nH]ccc12
InChIInChI=1S/C16H18N4O2S/c1-16(2,3)20-23(21,22)13-7-5-4-6-11(13)14-12-8-9-17-15(12)19-10-18-14/h4-10,20H,1-3H3,(H,17,18,19)
InChIKeyOYYWCIDPBIVQTQ-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.70
Rot. Bonds3

About N-tert-butyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide

N-tert-butyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide (PubChem CID 71019653) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-tert-butyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide
PubChem CID71019653
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC NameN-tert-butyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ncnc2[nH]ccc12
InChIInChI=1S/C16H18N4O2S/c1-16(2,3)20-23(21,22)13-7-5-4-6-11(13)14-12-8-9-17-15(12)19-10-18-14/h4-10,20H,1-3H3,(H,17,18,19)
InChIKeyOYYWCIDPBIVQTQ-UHFFFAOYSA-N
XLogP2.70
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide (CID 71019653) is N-tert-butyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ncnc2[nH]ccc12.
What is the InChIKey of N-tert-butyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide?
The InChIKey is OYYWCIDPBIVQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-16(2,3)20-23(21,22)13-7-5-4-6-11(13)14-12-8-9-17-15(12)19-10-18-14/h4-10,20H,1-3H3,(H,17,18,19).
What are the key properties of N-tert-butyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide?
N-tert-butyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide has a molecular weight of 330.41 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 71019653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).