N-[[2-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-dioxolan-2-yl]methyl]-4-methylbenzenesulfonamide

C21H22N2O6S2 — CID 134951227

IUPACN-[[2-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-dioxolan-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2(c3ccn(S(=O)(=O)c4ccccc4)c3)OCCO2)cc1
InChIInChI=1S/C21H22N2O6S2/c1-17-7-9-19(10-8-17)30(24,25)22-16-21(28-13-14-29-21)18-11-12-23(15-18)31(26,27)20-5-3-2-4-6-20/h2-12,15,22H,13-14,16H2,1H3
InChIKeyRSZUTIITJTXRTP-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.21
Rot. Bonds7

About N-[[2-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-dioxolan-2-yl]methyl]-4-methylbenzenesulfonamide

N-[[2-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-dioxolan-2-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 134951227) has the molecular formula C21H22N2O6S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[[2-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-dioxolan-2-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[2-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-dioxolan-2-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID134951227
Molecular FormulaC21H22N2O6S2
Molecular Weight462.55 g/mol
Exact Mass462.09
IUPAC NameN-[[2-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-dioxolan-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2(c3ccn(S(=O)(=O)c4ccccc4)c3)OCCO2)cc1
InChIInChI=1S/C21H22N2O6S2/c1-17-7-9-19(10-8-17)30(24,25)22-16-21(28-13-14-29-21)18-11-12-23(15-18)31(26,27)20-5-3-2-4-6-20/h2-12,15,22H,13-14,16H2,1H3
InChIKeyRSZUTIITJTXRTP-UHFFFAOYSA-N
XLogP2.21
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[2-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-dioxolan-2-yl]methyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-[(1-phenylcyclopropyl)methyl]benzenesulfonamide
CID 42269303
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
CID 110292782
N-[[(1R)-4,4-dimethyl-1-phenyl-2,3-dihydronaphthalen-1-yl]methyl]-4-methylbenzenesulfonamide
CID 139200596
N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide
CID 118472177
N-[(4-methylphenyl)sulfonylmethyl]benzenesulfonamide
CID 23452751
1-(benzenesulfonyl)-N-prop-2-enylpyrrole-3-sulfonamide
CID 17247577
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylethyl]benzenesulfonamide
CID 4842592
1-(4-methylphenyl)sulfonylpyrrole-3-sulfonyl chloride
CID 86232436
N-[(1-methylcyclopentyl)methyl]benzenesulfonamide
CID 63822875
1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine
CID 12641448
1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 146501073
N-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide
CID 115456564

Frequently Asked Questions

What is the IUPAC name of N-[[2-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-dioxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[2-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-dioxolan-2-yl]methyl]-4-methylbenzenesulfonamide (CID 134951227) is N-[[2-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-dioxolan-2-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[2-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-dioxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[2-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-dioxolan-2-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2(c3ccn(S(=O)(=O)c4ccccc4)c3)OCCO2)cc1.
What is the InChIKey of N-[[2-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-dioxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is RSZUTIITJTXRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S2/c1-17-7-9-19(10-8-17)30(24,25)22-16-21(28-13-14-29-21)18-11-12-23(15-18)31(26,27)20-5-3-2-4-6-20/h2-12,15,22H,13-14,16H2,1H3.
What are the key properties of N-[[2-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-dioxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
N-[[2-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-dioxolan-2-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 462.55 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-dioxolan-2-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134951227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).