cis-methyl (1S,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate

C20H22N4O4S — CID 154150863

IUPACcis-methyl (1S,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H22N4O4S/c1-28-20(25)13-7-8-14(11-13)23-18-16-9-10-24(19(16)22-12-17(18)21)29(26,27)15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11,21H2,1H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyKMILZAFJCOXPTF-UONOGXRCSA-N
MW414.49 g/mol
LogP2.61
Rot. Bonds5

About cis-methyl (1S,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate

cis-methyl (1S,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate (PubChem CID 154150863) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is cis-methyl (1S,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate
PubChem CID154150863
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Namecis-methyl (1S,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H22N4O4S/c1-28-20(25)13-7-8-14(11-13)23-18-16-9-10-24(19(16)22-12-17(18)21)29(26,27)15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11,21H2,1H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyKMILZAFJCOXPTF-UONOGXRCSA-N
XLogP2.61
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Methyl 2-[8-[(4-fluorophenyl)sulfonylamino]-8,9-dihydropyrido[3,2-b]indolizin-5-yl]acetate
CID 135063129
Methyl 2-[1-[2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate
CID 135072599
tert-butyl N-[(1R,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67352141
1-(benzenesulfonyl)-4-N-[(1R,3S)-3-fluorocyclopentyl]pyrrolo[2,3-b]pyridine-4,5-diamine
CID 71229548
Methyl [1-((2R)-2-{[(4-fluorophenyl)sulfonyl]amino}-4-oxobutyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetate
CID 86655915
methyl ((8R)-8-{[(4-fluorophenyl)sulfonyl]amino}-8,9-dihydropyrido[3,2-b]indolizin-5-yl)acetate
CID 86655916
tert-butyl (3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 163210543
tert-butyl (3R,4R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 169735598
ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate
CID 18650903
methyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate
CID 18650904
butyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate
CID 18650905
propyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate
CID 18650906

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate (CID 154150863) is cis-methyl (1S,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate is COC(=O)[C@H]1CC[C@@H](Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of cis-methyl (1S,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate?
The InChIKey is KMILZAFJCOXPTF-UONOGXRCSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-28-20(25)13-7-8-14(11-13)23-18-16-9-10-24(19(16)22-12-17(18)21)29(26,27)15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11,21H2,1H3,(H,22,23)/t13-,14+/m0/s1.
What are the key properties of cis-methyl (1S,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate?
cis-methyl (1S,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate has a molecular weight of 414.49 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 154150863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).