N,N,12,16-tetramethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-sulfonamide

C25H37N3O3S — CID 165422987

IUPACN,N,12,16-tetramethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-sulfonamide
SMILESCc1ccc2c(c1)CN(C)CCC(c1ccccc1)CCCN(S(=O)(=O)N(C)C)CCO2
InChIInChI=1S/C25H37N3O3S/c1-21-12-13-25-24(19-21)20-27(4)16-14-23(22-9-6-5-7-10-22)11-8-15-28(17-18-31-25)32(29,30)26(2)3/h5-7,9-10,12-13,19,23H,8,11,14-18,20H2,1-4H3
InChIKeyMRZVBOYORJCQBB-UHFFFAOYSA-N
MW459.66 g/mol
LogP3.88
Rot. Bonds3

About N,N,12,16-tetramethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-sulfonamide

N,N,12,16-tetramethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-sulfonamide (PubChem CID 165422987) has the molecular formula C25H37N3O3S and a molecular weight of 459.66 g/mol. Its IUPAC name is N,N,12,16-tetramethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-sulfonamide.

Molecular Properties

Compound NameN,N,12,16-tetramethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-sulfonamide
PubChem CID165422987
Molecular FormulaC25H37N3O3S
Molecular Weight459.66 g/mol
Exact Mass459.26
IUPAC NameN,N,12,16-tetramethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-sulfonamide
SMILESCc1ccc2c(c1)CN(C)CCC(c1ccccc1)CCCN(S(=O)(=O)N(C)C)CCO2
InChIInChI=1S/C25H37N3O3S/c1-21-12-13-25-24(19-21)20-27(4)16-14-23(22-9-6-5-7-10-22)11-8-15-28(17-18-31-25)32(29,30)26(2)3/h5-7,9-10,12-13,19,23H,8,11,14-18,20H2,1-4H3
InChIKeyMRZVBOYORJCQBB-UHFFFAOYSA-N
XLogP3.88
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.66
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-5-yl)-2-oxoethyl]acetamide
CID 165423255
5-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl)-1-methylpyridin-2-one
CID 165419009
methyl 5-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl)pyrazine-2-carboxylate
CID 165421598
1-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-5-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 165421222
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-phenylazepane
CID 121146254
7-methyl-4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 20706253
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
N,N-dimethyl-4-[(3S)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 51686303
3,4-dihydro-1H-isochromen-1-yl-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 126808039
N,N-dimethyl-2-(4-methylphenyl)morpholine-4-sulfonamide
CID 110326565
N-methyl-N-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)formamide
CID 20706258
4-methyl-7-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 162779134

Frequently Asked Questions

What is the IUPAC name of N,N,12,16-tetramethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-sulfonamide?
The IUPAC name of N,N,12,16-tetramethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-sulfonamide (CID 165422987) is N,N,12,16-tetramethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-sulfonamide.
What is the SMILES notation for N,N,12,16-tetramethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-sulfonamide?
The canonical SMILES for N,N,12,16-tetramethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-sulfonamide is Cc1ccc2c(c1)CN(C)CCC(c1ccccc1)CCCN(S(=O)(=O)N(C)C)CCO2.
What is the InChIKey of N,N,12,16-tetramethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-sulfonamide?
The InChIKey is MRZVBOYORJCQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3S/c1-21-12-13-25-24(19-21)20-27(4)16-14-23(22-9-6-5-7-10-22)11-8-15-28(17-18-31-25)32(29,30)26(2)3/h5-7,9-10,12-13,19,23H,8,11,14-18,20H2,1-4H3.
What are the key properties of N,N,12,16-tetramethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-sulfonamide?
N,N,12,16-tetramethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-sulfonamide has a molecular weight of 459.66 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,12,16-tetramethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-sulfonamide is sourced from PubChem (CID 165422987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).