4-chloro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide

C28H25ClN4O5S2 — CID 1396309

IUPAC4-chloro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2c(NS(=O)(=O)c3ccc(Cl)cc3)n(C[C@H]3CCCO3)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C28H25ClN4O5S2/c1-18-8-12-21(13-9-18)39(34,35)26-25-27(31-24-7-3-2-6-23(24)30-25)33(17-20-5-4-16-38-20)28(26)32-40(36,37)22-14-10-19(29)11-15-22/h2-3,6-15,20,32H,4-5,16-17H2,1H3/t20-/m1/s1
InChIKeyROJAWIBCOWKABC-HXUWFJFHSA-N
MW597.12 g/mol
LogP5.36
Rot. Bonds7

About 4-chloro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide

4-chloro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide (PubChem CID 1396309) has the molecular formula C28H25ClN4O5S2 and a molecular weight of 597.12 g/mol. Its IUPAC name is 4-chloro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide
PubChem CID1396309
Molecular FormulaC28H25ClN4O5S2
Molecular Weight597.12 g/mol
Exact Mass596.10
IUPAC Name4-chloro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2c(NS(=O)(=O)c3ccc(Cl)cc3)n(C[C@H]3CCCO3)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C28H25ClN4O5S2/c1-18-8-12-21(13-9-18)39(34,35)26-25-27(31-24-7-3-2-6-23(24)30-25)33(17-20-5-4-16-38-20)28(26)32-40(36,37)22-14-10-19(29)11-15-22/h2-3,6-15,20,32H,4-5,16-17H2,1H3/t20-/m1/s1
InChIKeyROJAWIBCOWKABC-HXUWFJFHSA-N
XLogP5.36
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.12
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide
CID 1394595
N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 3787408
3-(2,5-dimethylphenyl)sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-amine
CID 2012760
3-(2,5-dichlorophenyl)sulfonyl-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-amine
CID 3978176
N-[3-(4-methylphenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-yl]acetamide
CID 23847246
2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazol-5-amine
CID 2347862
17-(5-chloro-2-methylphenyl)-14-methyl-13-[[(2S)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 41079946
2-(2-chlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazo[4,5-b]quinoxaline
CID 2017990
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2939658
(E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide
CID 2067277
4-methyl-N-[3-[[(2R)-oxolan-2-yl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide
CID 7339712

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide (CID 1396309) is 4-chloro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)c2c(NS(=O)(=O)c3ccc(Cl)cc3)n(C[C@H]3CCCO3)c3nc4ccccc4nc23)cc1.
What is the InChIKey of 4-chloro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is ROJAWIBCOWKABC-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H25ClN4O5S2/c1-18-8-12-21(13-9-18)39(34,35)26-25-27(31-24-7-3-2-6-23(24)30-25)33(17-20-5-4-16-38-20)28(26)32-40(36,37)22-14-10-19(29)11-15-22/h2-3,6-15,20,32H,4-5,16-17H2,1H3/t20-/m1/s1.
What are the key properties of 4-chloro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide?
4-chloro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 597.12 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 1396309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).