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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Related Compounds

Rolodine
CID 5359646
4-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyridine-2-sulfonamide
CID 78324135
N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
N-(2-Aminoethyl)-5-{2-Methyl-1h-Pyrrolo[2,3-B]pyridin-4-Yl}thiophene-2-Sulfonamide
CID 25118862
N-(1,1-Dioxidotetrahydro-2h-Thiopyran-4-Yl)-4-[2-(1-Methylethyl)-1h-Pyrrolo[2,3-B]pyridin-4-Yl]benzenesulfonamide
CID 59744451
N-(3-{[(5-Cyano-2-Phenyl-1h-Pyrrolo[2,3-B]pyridin-4-Yl)amino]methyl}pyridin-2-Yl)-N-Methylmethanesulfonamide
CID 71277531
6-(2-{3-(Aminomethyl)-5-[2-(1h-Pyrrolo[2,3-B]pyridin-6-Yl)ethyl]phenyl}ethyl)-4-Methylpyridin-2-Amine
CID 86346622
CDK2 inhibitor 73
CID 123132899
N-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-3-yl]benzenesulphonamide
CID 23652981
trans-N1-(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl)cyclohexane-1,4-diamine
CID 44415997
N-(4-((2-cyano-7-neopentyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl)phenyl)methanesulfonamide
CID 44444222
4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 54675501

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).