N-(1,1-dioxothian-4-yl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide

C20H23N3O4S2 — CID 44591576

IUPACN-(1,1-dioxothian-4-yl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESCc1cc2c(-c3ccc(S(=O)(=O)N(C)C4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1
InChIInChI=1S/C20H23N3O4S2/c1-14-13-19-18(7-10-21-20(19)22-14)15-3-5-17(6-4-15)29(26,27)23(2)16-8-11-28(24,25)12-9-16/h3-7,10,13,16H,8-9,11-12H2,1-2H3,(H,21,22)
InChIKeyJVYHBYVCMJECCB-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.74
Rot. Bonds4

About N-(1,1-dioxothian-4-yl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide

N-(1,1-dioxothian-4-yl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (PubChem CID 44591576) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
PubChem CID44591576
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC NameN-(1,1-dioxothian-4-yl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESCc1cc2c(-c3ccc(S(=O)(=O)N(C)C4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1
InChIInChI=1S/C20H23N3O4S2/c1-14-13-19-18(7-10-21-20(19)22-14)15-3-5-17(6-4-15)29(26,27)23(2)16-8-11-28(24,25)12-9-16/h3-7,10,13,16H,8-9,11-12H2,1-2H3,(H,21,22)
InChIKeyJVYHBYVCMJECCB-UHFFFAOYSA-N
XLogP2.74
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylbenzenesulfonamide
CID 59744532
5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)-N-methylpyridine-2-sulfonamide
CID 59406282
[cyclopentyl-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate
CID 87524755
N,N-dimethyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68634710
N-(1,1-dihydroxythiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 24984773
N-(1,1-dioxothian-4-yl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-sulfonamide
CID 59406262
[[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-piperidin-4-ylamino] 2,2,2-trifluoroacetate
CID 87524279
4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-propan-2-ylbenzenesulfonamide
CID 59744556
N-[(1S,2S)-2-hydroxycyclopentyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 59187104
N-(3-hydroxycyclopentyl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 59744380
N-(2-hydroxyethyl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68634033
N-[(2S)-2-hydroxypropyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 24984292

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The IUPAC name of N-(1,1-dioxothian-4-yl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (CID 44591576) is N-(1,1-dioxothian-4-yl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is Cc1cc2c(-c3ccc(S(=O)(=O)N(C)C4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The InChIKey is JVYHBYVCMJECCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-14-13-19-18(7-10-21-20(19)22-14)15-3-5-17(6-4-15)29(26,27)23(2)16-8-11-28(24,25)12-9-16/h3-7,10,13,16H,8-9,11-12H2,1-2H3,(H,21,22).
What are the key properties of N-(1,1-dioxothian-4-yl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
N-(1,1-dioxothian-4-yl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide has a molecular weight of 433.56 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is sourced from PubChem (CID 44591576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).