tert-butyl 3-[[(S)-tert-butylsulfinyl]amino]-3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate;sulfane

C28H41N3O5S2 — CID 162228460

IUPACtert-butyl 3-[[(S)-tert-butylsulfinyl]amino]-3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate;sulfane
SMILESCc1noc(C)c1-c1ccc2c(c1)C(N[S@@](=O)C(C)(C)C)(C1CCCCC1)C(=O)N2C(=O)OC(C)(C)C.S
InChIInChI=1S/C28H39N3O5S.H2S/c1-17-23(18(2)36-29-17)19-14-15-22-21(16-19)28(20-12-10-9-11-13-20,30-37(34)27(6,7)8)24(32)31(22)25(33)35-26(3,4)5;/h14-16,20,30H,9-13H2,1-8H3;1H2/t28?,37-;/m0./s1
InChIKeyZVBVPRDPXQNKJT-AUGWRNDCSA-N
MW563.79 g/mol
LogP6.18
Rot. Bonds4

About tert-butyl 3-[[(S)-tert-butylsulfinyl]amino]-3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate;sulfane

tert-butyl 3-[[(S)-tert-butylsulfinyl]amino]-3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate;sulfane (PubChem CID 162228460) has the molecular formula C28H41N3O5S2 and a molecular weight of 563.79 g/mol. Its IUPAC name is tert-butyl 3-[[(S)-tert-butylsulfinyl]amino]-3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate;sulfane.

Molecular Properties

Compound Nametert-butyl 3-[[(S)-tert-butylsulfinyl]amino]-3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate;sulfane
PubChem CID162228460
Molecular FormulaC28H41N3O5S2
Molecular Weight563.79 g/mol
Exact Mass563.25
IUPAC Nametert-butyl 3-[[(S)-tert-butylsulfinyl]amino]-3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate;sulfane
SMILESCc1noc(C)c1-c1ccc2c(c1)C(N[S@@](=O)C(C)(C)C)(C1CCCCC1)C(=O)N2C(=O)OC(C)(C)C.S
InChIInChI=1S/C28H39N3O5S.H2S/c1-17-23(18(2)36-29-17)19-14-15-22-21(16-19)28(20-12-10-9-11-13-20,30-37(34)27(6,7)8)24(32)31(22)25(33)35-26(3,4)5;/h14-16,20,30H,9-13H2,1-8H3;1H2/t28?,37-;/m0./s1
InChIKeyZVBVPRDPXQNKJT-AUGWRNDCSA-N
XLogP6.18
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.79
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[(S)-tert-butylsulfinyl]amino]-3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate;sulfane with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-tert-butylsulfinylimino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate
CID 154504774
3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(Z)-2-hydroxyprop-1-enyl]amino]-1H-indol-2-one
CID 138538690
3-cyclohexyl-3-[2-(dimethylamino)ethylamino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-2-one
CID 86281108
3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-hydroxypropan-2-ylamino)-1H-indol-2-one
CID 118691555
3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-piperazin-1-yl-1H-inden-2-one
CID 152877042
tert-butyl (3S)-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 170709645
tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 122642090
(3R)-4-cyclopentyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1,3-dihydroquinoxalin-2-one
CID 123131593
tert-butyl 8-chloro-3a-fluoro-4-oxo-1,2,3,9b-tetrahydrocyclopenta[c]quinoline-5-carboxylate
CID 18516358
4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfinamide;ethane
CID 144853226
tert-butyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methoxycarbonylphenyl)pyrrolo[3,2-b]pyridine-1-carboxylate
CID 126689175
N-cyclopentyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxybenzenesulfonamide
CID 53054200

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(S)-tert-butylsulfinyl]amino]-3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate;sulfane?
The IUPAC name of tert-butyl 3-[[(S)-tert-butylsulfinyl]amino]-3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate;sulfane (CID 162228460) is tert-butyl 3-[[(S)-tert-butylsulfinyl]amino]-3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate;sulfane.
What is the SMILES notation for tert-butyl 3-[[(S)-tert-butylsulfinyl]amino]-3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate;sulfane?
The canonical SMILES for tert-butyl 3-[[(S)-tert-butylsulfinyl]amino]-3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate;sulfane is Cc1noc(C)c1-c1ccc2c(c1)C(N[S@@](=O)C(C)(C)C)(C1CCCCC1)C(=O)N2C(=O)OC(C)(C)C.S.
What is the InChIKey of tert-butyl 3-[[(S)-tert-butylsulfinyl]amino]-3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate;sulfane?
The InChIKey is ZVBVPRDPXQNKJT-AUGWRNDCSA-N. The full InChI is InChI=1S/C28H39N3O5S.H2S/c1-17-23(18(2)36-29-17)19-14-15-22-21(16-19)28(20-12-10-9-11-13-20,30-37(34)27(6,7)8)24(32)31(22)25(33)35-26(3,4)5;/h14-16,20,30H,9-13H2,1-8H3;1H2/t28?,37-;/m0./s1.
What are the key properties of tert-butyl 3-[[(S)-tert-butylsulfinyl]amino]-3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate;sulfane?
tert-butyl 3-[[(S)-tert-butylsulfinyl]amino]-3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate;sulfane has a molecular weight of 563.79 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(S)-tert-butylsulfinyl]amino]-3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate;sulfane is sourced from PubChem (CID 162228460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).