(4R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-6-yl]pentane-2-sulfinamide

C18H21N3O3S2 — CID 164821400

IUPAC(4R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-6-yl]pentane-2-sulfinamide
SMILESCC(C[C@@H](C)c1ccc2ccn(S(=O)(=O)c3ccccc3)c2n1)S(N)=O
InChIInChI=1S/C18H21N3O3S2/c1-13(12-14(2)25(19)22)17-9-8-15-10-11-21(18(15)20-17)26(23,24)16-6-4-3-5-7-16/h3-11,13-14H,12,19H2,1-2H3/t13-,14?,25?/m1/s1
InChIKeyLPVOEVZSSCBVMS-GCKASKAXSA-N
MW391.52 g/mol
LogP2.78
Rot. Bonds6

About (4R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-6-yl]pentane-2-sulfinamide

(4R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-6-yl]pentane-2-sulfinamide (PubChem CID 164821400) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (4R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-6-yl]pentane-2-sulfinamide.

Molecular Properties

Compound Name(4R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-6-yl]pentane-2-sulfinamide
PubChem CID164821400
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Name(4R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-6-yl]pentane-2-sulfinamide
SMILESCC(C[C@@H](C)c1ccc2ccn(S(=O)(=O)c3ccccc3)c2n1)S(N)=O
InChIInChI=1S/C18H21N3O3S2/c1-13(12-14(2)25(19)22)17-9-8-15-10-11-21(18(15)20-17)26(23,24)16-6-4-3-5-7-16/h3-11,13-14H,12,19H2,1-2H3/t13-,14?,25?/m1/s1
InChIKeyLPVOEVZSSCBVMS-GCKASKAXSA-N
XLogP2.78
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 155342158
1-(benzenesulfonyl)-3-bromo-2-methylpyrrole
CID 123539756
1-(benzenesulfonyl)indole-6-carbaldehyde
CID 10731848
1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 69081244
[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-tert-butylcarbamic acid
CID 134279692
1-(benzenesulfonyl)-N,N-dimethylindol-5-amine
CID 162661549
1-(benzenesulfonyl)-4-N-methylpyrrolo[2,3-b]pyridine-4,5-diamine
CID 177039469
1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 166595155
1-(benzenesulfonyl)-7-bromopyrrolo[2,3-c]pyridine
CID 164886533
7-(benzenesulfonyl)-5-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine
CID 135283806
ethyl 10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxylate
CID 175730155
1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine
CID 45074561

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-6-yl]pentane-2-sulfinamide?
The IUPAC name of (4R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-6-yl]pentane-2-sulfinamide (CID 164821400) is (4R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-6-yl]pentane-2-sulfinamide.
What is the SMILES notation for (4R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-6-yl]pentane-2-sulfinamide?
The canonical SMILES for (4R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-6-yl]pentane-2-sulfinamide is CC(C[C@@H](C)c1ccc2ccn(S(=O)(=O)c3ccccc3)c2n1)S(N)=O.
What is the InChIKey of (4R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-6-yl]pentane-2-sulfinamide?
The InChIKey is LPVOEVZSSCBVMS-GCKASKAXSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-13(12-14(2)25(19)22)17-9-8-15-10-11-21(18(15)20-17)26(23,24)16-6-4-3-5-7-16/h3-11,13-14H,12,19H2,1-2H3/t13-,14?,25?/m1/s1.
What are the key properties of (4R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-6-yl]pentane-2-sulfinamide?
(4R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-6-yl]pentane-2-sulfinamide has a molecular weight of 391.52 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-6-yl]pentane-2-sulfinamide is sourced from PubChem (CID 164821400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).