tert-butyl N-[3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]carbamate

C23H29N5O4S — CID 67345226

IUPACtert-butyl N-[3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(N(c2ccnc3[nH]ccc23)S(=O)(=O)c2cccc(N)c2)C1
InChIInChI=1S/C23H29N5O4S/c1-23(2,3)32-22(29)27-16-7-8-17(14-16)28(20-10-12-26-21-19(20)9-11-25-21)33(30,31)18-6-4-5-15(24)13-18/h4-6,9-13,16-17H,7-8,14,24H2,1-3H3,(H,25,26)(H,27,29)
InChIKeyPAQJCYKSKUGFQO-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.79
Rot. Bonds5

About tert-butyl N-[3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]carbamate

tert-butyl N-[3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]carbamate (PubChem CID 67345226) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is tert-butyl N-[3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]carbamate
PubChem CID67345226
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Nametert-butyl N-[3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(N(c2ccnc3[nH]ccc23)S(=O)(=O)c2cccc(N)c2)C1
InChIInChI=1S/C23H29N5O4S/c1-23(2,3)32-22(29)27-16-7-8-17(14-16)28(20-10-12-26-21-19(20)9-11-25-21)33(30,31)18-6-4-5-15(24)13-18/h4-6,9-13,16-17H,7-8,14,24H2,1-3H3,(H,25,26)(H,27,29)
InChIKeyPAQJCYKSKUGFQO-UHFFFAOYSA-N
XLogP3.79
TPSA130.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexyl] acetate
CID 67352514
tert-butyl N-[3-[[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl]cyclopentyl]carbamate
CID 59819804
tert-butyl (3R)-3-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]piperidine-1-carboxylate
CID 67982453
tert-butyl N-[(1R,3S)-3-(benzenesulfonylmethyl)cyclopentyl]carbamate
CID 21109996
tert-butyl N-piperidin-4-ylcarbamate;pyridin-2-amine
CID 174858928
tert-butyl N-[1-(6-aminoisoquinolin-1-yl)piperidin-4-yl]carbamate
CID 138048047
tert-butyl 3-[benzenesulfonyl-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]azetidine-1-carboxylate
CID 67344451
tert-butyl N-[(3-aminophenyl)sulfonylamino]carbamate
CID 59912049
tert-butyl N-[1-(4-amino-2-pyridinyl)piperidin-3-yl]carbamate
CID 91811841
tert-butyl N-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 67342449
tert-butyl N-[(1S,3R)-3-(7-chloro-2,6-naphthyridin-1-yl)cyclopentyl]carbamate
CID 178017165
tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate
CID 67054720

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]carbamate (CID 67345226) is tert-butyl N-[3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]carbamate is CC(C)(C)OC(=O)NC1CCC(N(c2ccnc3[nH]ccc23)S(=O)(=O)c2cccc(N)c2)C1.
What is the InChIKey of tert-butyl N-[3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]carbamate?
The InChIKey is PAQJCYKSKUGFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-23(2,3)32-22(29)27-16-7-8-17(14-16)28(20-10-12-26-21-19(20)9-11-25-21)33(30,31)18-6-4-5-15(24)13-18/h4-6,9-13,16-17H,7-8,14,24H2,1-3H3,(H,25,26)(H,27,29).
What are the key properties of tert-butyl N-[3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]carbamate?
tert-butyl N-[3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]carbamate has a molecular weight of 471.58 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]carbamate is sourced from PubChem (CID 67345226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).