2,6-dimethoxy-N-[8-(2-methylazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-4-(morpholine-4-carbonyl)benzenesulfonamide

C30H34N4O7S — CID 177151018

IUPAC2,6-dimethoxy-N-[8-(2-methylazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-4-(morpholine-4-carbonyl)benzenesulfonamide
SMILESCOc1cc(C(=O)N2CCOCC2)cc(OC)c1S(=O)(=O)Nc1noc2c1CC1(CC1)c1ccc(N3CCC3C)cc1-2
InChIInChI=1S/C30H34N4O7S/c1-18-6-9-34(18)20-4-5-23-21(16-20)26-22(17-30(23)7-8-30)28(31-41-26)32-42(36,37)27-24(38-2)14-19(15-25(27)39-3)29(35)33-10-12-40-13-11-33/h4-5,14-16,18H,6-13,17H2,1-3H3,(H,31,32)
InChIKeyMHGPGSGCKIYVPB-UHFFFAOYSA-N
MW594.69 g/mol
LogP3.82
Rot. Bonds7

About 2,6-dimethoxy-N-[8-(2-methylazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-4-(morpholine-4-carbonyl)benzenesulfonamide

2,6-dimethoxy-N-[8-(2-methylazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-4-(morpholine-4-carbonyl)benzenesulfonamide (PubChem CID 177151018) has the molecular formula C30H34N4O7S and a molecular weight of 594.69 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[8-(2-methylazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-4-(morpholine-4-carbonyl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-[8-(2-methylazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-4-(morpholine-4-carbonyl)benzenesulfonamide
PubChem CID177151018
Molecular FormulaC30H34N4O7S
Molecular Weight594.69 g/mol
Exact Mass594.21
IUPAC Name2,6-dimethoxy-N-[8-(2-methylazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-4-(morpholine-4-carbonyl)benzenesulfonamide
SMILESCOc1cc(C(=O)N2CCOCC2)cc(OC)c1S(=O)(=O)Nc1noc2c1CC1(CC1)c1ccc(N3CCC3C)cc1-2
InChIInChI=1S/C30H34N4O7S/c1-18-6-9-34(18)20-4-5-23-21(16-20)26-22(17-30(23)7-8-30)28(31-41-26)32-42(36,37)27-24(38-2)14-19(15-25(27)39-3)29(35)33-10-12-40-13-11-33/h4-5,14-16,18H,6-13,17H2,1-3H3,(H,31,32)
InChIKeyMHGPGSGCKIYVPB-UHFFFAOYSA-N
XLogP3.82
TPSA123.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.69
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2,6-dimethoxy-N-[8-(2-methylazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-4-(morpholine-4-carbonyl)benzenesulfonamide with MolForge

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Related Compounds

[4-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)amino]sulfanyl-3,5-dimethoxyphenyl]-morpholin-4-ylmethanone
CID 177150964
N-(2,6-dimethoxyphenyl)sulfanyl-8-(1-oxo-1,2-thiazolidin-2-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
CID 177150975
N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2,6-dimethoxybenzenesulfonamide
CID 176511540
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615
[5-chloro-6-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-3-pyridinyl]-morpholin-4-ylmethanone
CID 133491923
(4-butan-2-yl-3-methoxyphenyl)-morpholin-4-ylmethanone
CID 153363407
[4-(4-methoxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 3530238
[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539261
[4-[(5-cyclopropyl-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539186
(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-[(3R)-3-methylpyrrolidin-1-yl]methanone
CID 95285624
[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 53064590
[4-[4-(cyclopentylamino)-7H-cyclopenta[b]pyridin-3-yl]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 163929371

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[8-(2-methylazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-4-(morpholine-4-carbonyl)benzenesulfonamide?
The IUPAC name of 2,6-dimethoxy-N-[8-(2-methylazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-4-(morpholine-4-carbonyl)benzenesulfonamide (CID 177151018) is 2,6-dimethoxy-N-[8-(2-methylazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-4-(morpholine-4-carbonyl)benzenesulfonamide.
What is the SMILES notation for 2,6-dimethoxy-N-[8-(2-methylazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-4-(morpholine-4-carbonyl)benzenesulfonamide?
The canonical SMILES for 2,6-dimethoxy-N-[8-(2-methylazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-4-(morpholine-4-carbonyl)benzenesulfonamide is COc1cc(C(=O)N2CCOCC2)cc(OC)c1S(=O)(=O)Nc1noc2c1CC1(CC1)c1ccc(N3CCC3C)cc1-2.
What is the InChIKey of 2,6-dimethoxy-N-[8-(2-methylazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-4-(morpholine-4-carbonyl)benzenesulfonamide?
The InChIKey is MHGPGSGCKIYVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O7S/c1-18-6-9-34(18)20-4-5-23-21(16-20)26-22(17-30(23)7-8-30)28(31-41-26)32-42(36,37)27-24(38-2)14-19(15-25(27)39-3)29(35)33-10-12-40-13-11-33/h4-5,14-16,18H,6-13,17H2,1-3H3,(H,31,32).
What are the key properties of 2,6-dimethoxy-N-[8-(2-methylazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-4-(morpholine-4-carbonyl)benzenesulfonamide?
2,6-dimethoxy-N-[8-(2-methylazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-4-(morpholine-4-carbonyl)benzenesulfonamide has a molecular weight of 594.69 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-[8-(2-methylazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-4-(morpholine-4-carbonyl)benzenesulfonamide is sourced from PubChem (CID 177151018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).