2-tert-butyl-5-[1-ethyl-2-[1-[3-methyl-4-(sulfinoamino)phenyl]ethylcarbamoyl]cyclopropyl]pyridine

C24H33N3O3S — CID 77250833

IUPAC2-tert-butyl-5-[1-ethyl-2-[1-[3-methyl-4-(sulfinoamino)phenyl]ethylcarbamoyl]cyclopropyl]pyridine
SMILESCCC1(c2ccc(C(C)(C)C)nc2)CC1C(=O)NC(C)c1ccc(NS(=O)O)c(C)c1
InChIInChI=1S/C24H33N3O3S/c1-7-24(18-9-11-21(25-14-18)23(4,5)6)13-19(24)22(28)26-16(3)17-8-10-20(15(2)12-17)27-31(29)30/h8-12,14,16,19,27H,7,13H2,1-6H3,(H,26,28)(H,29,30)
InChIKeyORLITXRVNMRRPL-UHFFFAOYSA-N
MW443.61 g/mol
LogP4.78
Rot. Bonds7

About 2-tert-butyl-5-[1-ethyl-2-[1-[3-methyl-4-(sulfinoamino)phenyl]ethylcarbamoyl]cyclopropyl]pyridine

2-tert-butyl-5-[1-ethyl-2-[1-[3-methyl-4-(sulfinoamino)phenyl]ethylcarbamoyl]cyclopropyl]pyridine (PubChem CID 77250833) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 2-tert-butyl-5-[1-ethyl-2-[1-[3-methyl-4-(sulfinoamino)phenyl]ethylcarbamoyl]cyclopropyl]pyridine.

Molecular Properties

Compound Name2-tert-butyl-5-[1-ethyl-2-[1-[3-methyl-4-(sulfinoamino)phenyl]ethylcarbamoyl]cyclopropyl]pyridine
PubChem CID77250833
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name2-tert-butyl-5-[1-ethyl-2-[1-[3-methyl-4-(sulfinoamino)phenyl]ethylcarbamoyl]cyclopropyl]pyridine
SMILESCCC1(c2ccc(C(C)(C)C)nc2)CC1C(=O)NC(C)c1ccc(NS(=O)O)c(C)c1
InChIInChI=1S/C24H33N3O3S/c1-7-24(18-9-11-21(25-14-18)23(4,5)6)13-19(24)22(28)26-16(3)17-8-10-20(15(2)12-17)27-31(29)30/h8-12,14,16,19,27H,7,13H2,1-6H3,(H,26,28)(H,29,30)
InChIKeyORLITXRVNMRRPL-UHFFFAOYSA-N
XLogP4.78
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

[4-[(1R)-1-[[2-(4-tert-butylphenyl)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]ethyl]-2-methylanilino]methanesulfinic acid
CID 174536799
N-[(1R)-1-[4-(ethoxyamino)-3-methylphenyl]ethyl]-2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide
CID 143348407
(1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-2-methylcyclopropane-1-carboxamide
CID 11854133
2-(6-tert-butyl-2-chloro-3-pyridinyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]cyclopropane-1-carboxamide
CID 91002937
5-methyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2H-triazole-4-carboxamide
CID 124620606
4-[1-[(2,2-dimethylcyclopropanecarbonyl)amino]ethyl]benzenesulfonyl chloride
CID 107000623
(1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]propyl]-2-methylcyclopropane-1-carboxamide
CID 11854134
ethoxy-[2-methyl-4-[(1R)-1-[[2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]amino]ethyl]phenyl]azanium
CID 143348406
(R)-N-[(1S)-1-(6-tert-butyl-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide;sulfane
CID 159800437
(1R)-N-[1-[3-ethyl-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 11855167
2,2-dichloro-N-(1-naphthalen-2-ylethyl)cyclopropane-1-carboxamide
CID 78776325
(1R)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]cyclopropane-1-carboxamide
CID 44816706

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[1-ethyl-2-[1-[3-methyl-4-(sulfinoamino)phenyl]ethylcarbamoyl]cyclopropyl]pyridine?
The IUPAC name of 2-tert-butyl-5-[1-ethyl-2-[1-[3-methyl-4-(sulfinoamino)phenyl]ethylcarbamoyl]cyclopropyl]pyridine (CID 77250833) is 2-tert-butyl-5-[1-ethyl-2-[1-[3-methyl-4-(sulfinoamino)phenyl]ethylcarbamoyl]cyclopropyl]pyridine.
What is the SMILES notation for 2-tert-butyl-5-[1-ethyl-2-[1-[3-methyl-4-(sulfinoamino)phenyl]ethylcarbamoyl]cyclopropyl]pyridine?
The canonical SMILES for 2-tert-butyl-5-[1-ethyl-2-[1-[3-methyl-4-(sulfinoamino)phenyl]ethylcarbamoyl]cyclopropyl]pyridine is CCC1(c2ccc(C(C)(C)C)nc2)CC1C(=O)NC(C)c1ccc(NS(=O)O)c(C)c1.
What is the InChIKey of 2-tert-butyl-5-[1-ethyl-2-[1-[3-methyl-4-(sulfinoamino)phenyl]ethylcarbamoyl]cyclopropyl]pyridine?
The InChIKey is ORLITXRVNMRRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-7-24(18-9-11-21(25-14-18)23(4,5)6)13-19(24)22(28)26-16(3)17-8-10-20(15(2)12-17)27-31(29)30/h8-12,14,16,19,27H,7,13H2,1-6H3,(H,26,28)(H,29,30).
What are the key properties of 2-tert-butyl-5-[1-ethyl-2-[1-[3-methyl-4-(sulfinoamino)phenyl]ethylcarbamoyl]cyclopropyl]pyridine?
2-tert-butyl-5-[1-ethyl-2-[1-[3-methyl-4-(sulfinoamino)phenyl]ethylcarbamoyl]cyclopropyl]pyridine has a molecular weight of 443.61 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[1-ethyl-2-[1-[3-methyl-4-(sulfinoamino)phenyl]ethylcarbamoyl]cyclopropyl]pyridine is sourced from PubChem (CID 77250833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).