N-tert-butyl-4-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-1-methylcyclohepta-2,4,6-triene-1-sulfinamide

C21H29NOS — CID 142081613

IUPACN-tert-butyl-4-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-1-methylcyclohepta-2,4,6-triene-1-sulfinamide
SMILESCC1=CC=CC(C)(C2=CC=CC(C)(S(=O)NC(C)(C)C)C=C2)C=C1
InChIInChI=1S/C21H29NOS/c1-17-9-7-13-20(5,15-11-17)18-10-8-14-21(6,16-12-18)24(23)22-19(2,3)4/h7-16,22H,1-6H3
InChIKeyDBZZFYVATKCKLD-UHFFFAOYSA-N
MW343.54 g/mol
LogP4.93
Rot. Bonds3

About N-tert-butyl-4-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-1-methylcyclohepta-2,4,6-triene-1-sulfinamide

N-tert-butyl-4-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-1-methylcyclohepta-2,4,6-triene-1-sulfinamide (PubChem CID 142081613) has the molecular formula C21H29NOS and a molecular weight of 343.54 g/mol. Its IUPAC name is N-tert-butyl-4-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-1-methylcyclohepta-2,4,6-triene-1-sulfinamide.

Molecular Properties

Compound NameN-tert-butyl-4-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-1-methylcyclohepta-2,4,6-triene-1-sulfinamide
PubChem CID142081613
Molecular FormulaC21H29NOS
Molecular Weight343.54 g/mol
Exact Mass343.20
IUPAC NameN-tert-butyl-4-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-1-methylcyclohepta-2,4,6-triene-1-sulfinamide
SMILESCC1=CC=CC(C)(C2=CC=CC(C)(S(=O)NC(C)(C)C)C=C2)C=C1
InChIInChI=1S/C21H29NOS/c1-17-9-7-13-20(5,15-11-17)18-10-8-14-21(6,16-12-18)24(23)22-19(2,3)4/h7-16,22H,1-6H3
InChIKeyDBZZFYVATKCKLD-UHFFFAOYSA-N
XLogP4.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.54
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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6-hydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one
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1,5-dimethylcyclohexa-2,4-diene-1-sulfinic acid
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(6Z,8E,10Z,12E)-cyclopenta[12]annulen-3a-ol
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(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfinic acid
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2,6,6-trimethylcyclohexa-2,4-diene-1-carbaldehyde
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1-(6,6-dimethylpyran-2-yl)ethanone
CID 130031431
(R)-2-methyl-N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]propane-2-sulfinamide
CID 71659595
ethane;1-[4-(3-ethyl-1,3,7-trimethyl-2,7-dihydroazulen-1-yl)-1-methylcyclohepta-2,4,6-trien-1-yl]-2-hydroxy-2-methylpropan-1-one;propan-2-ol
CID 142939494

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-1-methylcyclohepta-2,4,6-triene-1-sulfinamide?
The IUPAC name of N-tert-butyl-4-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-1-methylcyclohepta-2,4,6-triene-1-sulfinamide (CID 142081613) is N-tert-butyl-4-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-1-methylcyclohepta-2,4,6-triene-1-sulfinamide.
What is the SMILES notation for N-tert-butyl-4-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-1-methylcyclohepta-2,4,6-triene-1-sulfinamide?
The canonical SMILES for N-tert-butyl-4-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-1-methylcyclohepta-2,4,6-triene-1-sulfinamide is CC1=CC=CC(C)(C2=CC=CC(C)(S(=O)NC(C)(C)C)C=C2)C=C1.
What is the InChIKey of N-tert-butyl-4-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-1-methylcyclohepta-2,4,6-triene-1-sulfinamide?
The InChIKey is DBZZFYVATKCKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NOS/c1-17-9-7-13-20(5,15-11-17)18-10-8-14-21(6,16-12-18)24(23)22-19(2,3)4/h7-16,22H,1-6H3.
What are the key properties of N-tert-butyl-4-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-1-methylcyclohepta-2,4,6-triene-1-sulfinamide?
N-tert-butyl-4-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-1-methylcyclohepta-2,4,6-triene-1-sulfinamide has a molecular weight of 343.54 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-1-methylcyclohepta-2,4,6-triene-1-sulfinamide is sourced from PubChem (CID 142081613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).