N-[3-ethyl-4-[7-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl]cyclopentyl]cyclopropanesulfonamide

C27H34N4O4S2 — CID 76828962

IUPACN-[3-ethyl-4-[7-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl]cyclopentyl]cyclopropanesulfonamide
SMILESCCC1CC(NS(=O)(=O)C2CC2)CC1N1CCCc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c21
InChIInChI=1S/C27H34N4O4S2/c1-3-19-15-21(29-36(32,33)22-10-11-22)16-25(19)30-13-4-5-20-17-28-27-24(26(20)30)12-14-31(27)37(34,35)23-8-6-18(2)7-9-23/h6-9,12,14,17,19,21-22,25,29H,3-5,10-11,13,15-16H2,1-2H3
InChIKeyMOURQXHUMHFLSA-UHFFFAOYSA-N
MW542.73 g/mol
LogP3.97
Rot. Bonds7

About N-[3-ethyl-4-[7-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl]cyclopentyl]cyclopropanesulfonamide

N-[3-ethyl-4-[7-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl]cyclopentyl]cyclopropanesulfonamide (PubChem CID 76828962) has the molecular formula C27H34N4O4S2 and a molecular weight of 542.73 g/mol. Its IUPAC name is N-[3-ethyl-4-[7-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl]cyclopentyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[3-ethyl-4-[7-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl]cyclopentyl]cyclopropanesulfonamide
PubChem CID76828962
Molecular FormulaC27H34N4O4S2
Molecular Weight542.73 g/mol
Exact Mass542.20
IUPAC NameN-[3-ethyl-4-[7-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl]cyclopentyl]cyclopropanesulfonamide
SMILESCCC1CC(NS(=O)(=O)C2CC2)CC1N1CCCc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c21
InChIInChI=1S/C27H34N4O4S2/c1-3-19-15-21(29-36(32,33)22-10-11-22)16-25(19)30-13-4-5-20-17-28-27-24(26(20)30)12-14-31(27)37(34,35)23-8-6-18(2)7-9-23/h6-9,12,14,17,19,21-22,25,29H,3-5,10-11,13,15-16H2,1-2H3
InChIKeyMOURQXHUMHFLSA-UHFFFAOYSA-N
XLogP3.97
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.73
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-ethyl-4-[7-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl]cyclopentyl]cyclopropanesulfonamide with MolForge

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Related Compounds

N-[(1S,3R,4S)-3-ethyl-4-[4-methyl-10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]cyclopropanesulfonamide
CID 67998146
N-[(1S,3R,4S)-3-ethyl-4-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]cyclopropanesulfonamide
CID 67998126
N-[(1S,3R,4S)-3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]cyclopropanesulfonamide
CID 69012439
N-[(1S,3S,4R)-3-[4-cyclopropyl-10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylcyclopentyl]cyclopropanesulfonamide
CID 67999149
N-[(3S,5R)-5-ethyl-1-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]cyclopropanesulfonamide
CID 67998837
3-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58557230
11-iodo-3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene
CID 159563906
1-(4-methylphenyl)sulfonyl-4-N-piperidin-1-ylpyrrolo[2,3-b]pyridine-4,5-diamine
CID 150240734
5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-amine
CID 67078609
[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid
CID 138595376
N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-4,4-difluoropiperidine-1-sulfonamide
CID 67998553
1-methyl-7-methylsulfonyl-3,4-dihydro-2H-pyrrolo[2,3-h][1,6]naphthyridine
CID 58557965

Frequently Asked Questions

What is the IUPAC name of N-[3-ethyl-4-[7-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl]cyclopentyl]cyclopropanesulfonamide?
The IUPAC name of N-[3-ethyl-4-[7-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl]cyclopentyl]cyclopropanesulfonamide (CID 76828962) is N-[3-ethyl-4-[7-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl]cyclopentyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[3-ethyl-4-[7-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl]cyclopentyl]cyclopropanesulfonamide?
The canonical SMILES for N-[3-ethyl-4-[7-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl]cyclopentyl]cyclopropanesulfonamide is CCC1CC(NS(=O)(=O)C2CC2)CC1N1CCCc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c21.
What is the InChIKey of N-[3-ethyl-4-[7-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl]cyclopentyl]cyclopropanesulfonamide?
The InChIKey is MOURQXHUMHFLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S2/c1-3-19-15-21(29-36(32,33)22-10-11-22)16-25(19)30-13-4-5-20-17-28-27-24(26(20)30)12-14-31(27)37(34,35)23-8-6-18(2)7-9-23/h6-9,12,14,17,19,21-22,25,29H,3-5,10-11,13,15-16H2,1-2H3.
What are the key properties of N-[3-ethyl-4-[7-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl]cyclopentyl]cyclopropanesulfonamide?
N-[3-ethyl-4-[7-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl]cyclopentyl]cyclopropanesulfonamide has a molecular weight of 542.73 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethyl-4-[7-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl]cyclopentyl]cyclopropanesulfonamide is sourced from PubChem (CID 76828962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).