N-propan-2-yl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]benzenesulfonamide

C21H25N5O5S2 — CID 55974107

IUPACN-propan-2-yl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)c1
InChIInChI=1S/C21H25N5O5S2/c1-15(2)24-32(28,29)17-6-3-5-16(13-17)21(27)25-9-11-26(12-10-25)33(30,31)19-14-23-20-18(19)7-4-8-22-20/h3-8,13-15,24H,9-12H2,1-2H3,(H,22,23)
InChIKeyIRFUWWMEGSVQEZ-UHFFFAOYSA-N
MW491.60 g/mol
LogP1.40
Rot. Bonds6

About N-propan-2-yl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]benzenesulfonamide

N-propan-2-yl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 55974107) has the molecular formula C21H25N5O5S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is N-propan-2-yl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-propan-2-yl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID55974107
Molecular FormulaC21H25N5O5S2
Molecular Weight491.60 g/mol
Exact Mass491.13
IUPAC NameN-propan-2-yl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)c1
InChIInChI=1S/C21H25N5O5S2/c1-15(2)24-32(28,29)17-6-3-5-16(13-17)21(27)25-9-11-26(12-10-25)33(30,31)19-14-23-20-18(19)7-4-8-22-20/h3-8,13-15,24H,9-12H2,1-2H3,(H,22,23)
InChIKeyIRFUWWMEGSVQEZ-UHFFFAOYSA-N
XLogP1.40
TPSA132.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 47067815
(3-chloro-5-methoxy-4-propoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 55973584
[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
CID 55982609
[4-(2-methoxyethylamino)-3-nitrophenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 55975513
1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]hexan-1-one
CID 51123164
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 120625160
2-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]phenyl]benzonitrile
CID 55974240
3-nitro-N-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]benzamide
CID 55975384
2-[(3-methoxyphenyl)methoxy]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 55973986
[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone
CID 24749483
2-[3-methyl-1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-2-yl]oxybenzonitrile
CID 55975529
(3-aminocyclohexyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone;hydrochloride
CID 119745898

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-propan-2-yl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]benzenesulfonamide (CID 55974107) is N-propan-2-yl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-propan-2-yl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-propan-2-yl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]benzenesulfonamide is CC(C)NS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)c1.
What is the InChIKey of N-propan-2-yl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is IRFUWWMEGSVQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S2/c1-15(2)24-32(28,29)17-6-3-5-16(13-17)21(27)25-9-11-26(12-10-25)33(30,31)19-14-23-20-18(19)7-4-8-22-20/h3-8,13-15,24H,9-12H2,1-2H3,(H,22,23).
What are the key properties of N-propan-2-yl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]benzenesulfonamide?
N-propan-2-yl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 491.60 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 55974107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).