10-(2-chloro-4-fluorophenyl)sulfonyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione

C30H38ClFN4O5S — CID 162637318

IUPAC10-(2-chloro-4-fluorophenyl)sulfonyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione
SMILESCC(C)CCN1CC(=O)NC2(CCCc3ccccc32)C(=O)NCCCCN(S(=O)(=O)c2ccc(F)cc2Cl)CC1=O
InChIInChI=1S/C30H38ClFN4O5S/c1-21(2)13-17-35-19-27(37)34-30(14-7-9-22-8-3-4-10-24(22)30)29(39)33-15-5-6-16-36(20-28(35)38)42(40,41)26-12-11-23(32)18-25(26)31/h3-4,8,10-12,18,21H,5-7,9,13-17,19-20H2,1-2H3,(H,33,39)(H,34,37)
InChIKeyLZQXLAONLSCCIQ-UHFFFAOYSA-N
MW621.18 g/mol
LogP3.60
Rot. Bonds5

About 10-(2-chloro-4-fluorophenyl)sulfonyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione

10-(2-chloro-4-fluorophenyl)sulfonyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione (PubChem CID 162637318) has the molecular formula C30H38ClFN4O5S and a molecular weight of 621.18 g/mol. Its IUPAC name is 10-(2-chloro-4-fluorophenyl)sulfonyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione.

Molecular Properties

Compound Name10-(2-chloro-4-fluorophenyl)sulfonyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione
PubChem CID162637318
Molecular FormulaC30H38ClFN4O5S
Molecular Weight621.18 g/mol
Exact Mass620.22
IUPAC Name10-(2-chloro-4-fluorophenyl)sulfonyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione
SMILESCC(C)CCN1CC(=O)NC2(CCCc3ccccc32)C(=O)NCCCCN(S(=O)(=O)c2ccc(F)cc2Cl)CC1=O
InChIInChI=1S/C30H38ClFN4O5S/c1-21(2)13-17-35-19-27(37)34-30(14-7-9-22-8-3-4-10-24(22)30)29(39)33-15-5-6-16-36(20-28(35)38)42(40,41)26-12-11-23(32)18-25(26)31/h3-4,8,10-12,18,21H,5-7,9,13-17,19-20H2,1-2H3,(H,33,39)(H,34,37)
InChIKeyLZQXLAONLSCCIQ-UHFFFAOYSA-N
XLogP3.60
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.18
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 10-(2-chloro-4-fluorophenyl)sulfonyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2-chloro-4-fluorophenyl)sulfonyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione?
The IUPAC name of 10-(2-chloro-4-fluorophenyl)sulfonyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione (CID 162637318) is 10-(2-chloro-4-fluorophenyl)sulfonyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione.
What is the SMILES notation for 10-(2-chloro-4-fluorophenyl)sulfonyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione?
The canonical SMILES for 10-(2-chloro-4-fluorophenyl)sulfonyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione is CC(C)CCN1CC(=O)NC2(CCCc3ccccc32)C(=O)NCCCCN(S(=O)(=O)c2ccc(F)cc2Cl)CC1=O.
What is the InChIKey of 10-(2-chloro-4-fluorophenyl)sulfonyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione?
The InChIKey is LZQXLAONLSCCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClFN4O5S/c1-21(2)13-17-35-19-27(37)34-30(14-7-9-22-8-3-4-10-24(22)30)29(39)33-15-5-6-16-36(20-28(35)38)42(40,41)26-12-11-23(32)18-25(26)31/h3-4,8,10-12,18,21H,5-7,9,13-17,19-20H2,1-2H3,(H,33,39)(H,34,37).
What are the key properties of 10-(2-chloro-4-fluorophenyl)sulfonyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione?
10-(2-chloro-4-fluorophenyl)sulfonyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione has a molecular weight of 621.18 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-chloro-4-fluorophenyl)sulfonyl-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione is sourced from PubChem (CID 162637318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).