4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide

C25H31N5O5S — CID 168941222

IUPAC4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
SMILESCc1cnc2cc(-c3cc(S(=O)(=O)N(C)CC(=O)N4CCOCC4)ccc3N3CC[C@H](O)C3)[nH]c2c1
InChIInChI=1S/C25H31N5O5S/c1-17-11-23-22(26-14-17)13-21(27-23)20-12-19(3-4-24(20)30-6-5-18(31)15-30)36(33,34)28(2)16-25(32)29-7-9-35-10-8-29/h3-4,11-14,18,27,31H,5-10,15-16H2,1-2H3/t18-/m0/s1
InChIKeyPJFXZHWCBLJJST-SFHVURJKSA-N
MW513.62 g/mol
LogP1.59
Rot. Bonds6

About 4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide

4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide (PubChem CID 168941222) has the molecular formula C25H31N5O5S and a molecular weight of 513.62 g/mol. Its IUPAC name is 4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
PubChem CID168941222
Molecular FormulaC25H31N5O5S
Molecular Weight513.62 g/mol
Exact Mass513.20
IUPAC Name4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
SMILESCc1cnc2cc(-c3cc(S(=O)(=O)N(C)CC(=O)N4CCOCC4)ccc3N3CC[C@H](O)C3)[nH]c2c1
InChIInChI=1S/C25H31N5O5S/c1-17-11-23-22(26-14-17)13-21(27-23)20-12-19(3-4-24(20)30-6-5-18(31)15-30)36(33,34)28(2)16-25(32)29-7-9-35-10-8-29/h3-4,11-14,18,27,31H,5-10,15-16H2,1-2H3/t18-/m0/s1
InChIKeyPJFXZHWCBLJJST-SFHVURJKSA-N
XLogP1.59
TPSA119.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide?
The IUPAC name of 4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide (CID 168941222) is 4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide?
The canonical SMILES for 4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide is Cc1cnc2cc(-c3cc(S(=O)(=O)N(C)CC(=O)N4CCOCC4)ccc3N3CC[C@H](O)C3)[nH]c2c1.
What is the InChIKey of 4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide?
The InChIKey is PJFXZHWCBLJJST-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31N5O5S/c1-17-11-23-22(26-14-17)13-21(27-23)20-12-19(3-4-24(20)30-6-5-18(31)15-30)36(33,34)28(2)16-25(32)29-7-9-35-10-8-29/h3-4,11-14,18,27,31H,5-10,15-16H2,1-2H3/t18-/m0/s1.
What are the key properties of 4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide?
4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide has a molecular weight of 513.62 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide is sourced from PubChem (CID 168941222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).