[1-[[4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino]-3,3-dimethylbutan-2-yl]carbamic acid

C22H28N4O4S — CID 69049483

IUPAC[1-[[4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCCc1cc2c(-c3ccc(S(=O)(=O)NCC(NC(=O)O)C(C)(C)C)cc3)ccnc2[nH]1
InChIInChI=1S/C22H28N4O4S/c1-5-15-12-18-17(10-11-23-20(18)25-15)14-6-8-16(9-7-14)31(29,30)24-13-19(22(2,3)4)26-21(27)28/h6-12,19,24,26H,5,13H2,1-4H3,(H,23,25)(H,27,28)
InChIKeyRFLCWWROPOJTCK-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.75
Rot. Bonds7

About [1-[[4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino]-3,3-dimethylbutan-2-yl]carbamic acid

[1-[[4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 69049483) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is [1-[[4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID69049483
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name[1-[[4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCCc1cc2c(-c3ccc(S(=O)(=O)NCC(NC(=O)O)C(C)(C)C)cc3)ccnc2[nH]1
InChIInChI=1S/C22H28N4O4S/c1-5-15-12-18-17(10-11-23-20(18)25-15)14-6-8-16(9-7-14)31(29,30)24-13-19(22(2,3)4)26-21(27)28/h6-12,19,24,26H,5,13H2,1-4H3,(H,23,25)(H,27,28)
InChIKeyRFLCWWROPOJTCK-UHFFFAOYSA-N
XLogP3.75
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[[4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino]-3,3-dimethylbutan-2-yl]carbamic acid (CID 69049483) is [1-[[4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[[4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino]-3,3-dimethylbutan-2-yl]carbamic acid is CCc1cc2c(-c3ccc(S(=O)(=O)NCC(NC(=O)O)C(C)(C)C)cc3)ccnc2[nH]1.
What is the InChIKey of [1-[[4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is RFLCWWROPOJTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-5-15-12-18-17(10-11-23-20(18)25-15)14-6-8-16(9-7-14)31(29,30)24-13-19(22(2,3)4)26-21(27)28/h6-12,19,24,26H,5,13H2,1-4H3,(H,23,25)(H,27,28).
What are the key properties of [1-[[4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[[4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 444.56 g/mol, XLogP of 3.75, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 69049483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).