4-(tert-butylsulfinylamino)-N-[(6S)-2,6-difluorocyclohexa-1,3-dien-1-yl]cyclohex-3-ene-1-carboxamide

C17H24F2N2O2S — CID 70974492

IUPAC4-(tert-butylsulfinylamino)-N-[(6S)-2,6-difluorocyclohexa-1,3-dien-1-yl]cyclohex-3-ene-1-carboxamide
SMILESCC(C)(C)S(=O)NC1=CCC(C(=O)NC2=C(F)C=CC[C@@H]2F)CC1
InChIInChI=1S/C17H24F2N2O2S/c1-17(2,3)24(23)21-12-9-7-11(8-10-12)16(22)20-15-13(18)5-4-6-14(15)19/h4-5,9,11,14,21H,6-8,10H2,1-3H3,(H,20,22)/t11?,14-,24?/m0/s1
InChIKeyHNBVHBGZTVRCKP-YTSPYEHBSA-N
MW358.45 g/mol
LogP3.32
Rot. Bonds4

About 4-(tert-butylsulfinylamino)-N-[(6S)-2,6-difluorocyclohexa-1,3-dien-1-yl]cyclohex-3-ene-1-carboxamide

4-(tert-butylsulfinylamino)-N-[(6S)-2,6-difluorocyclohexa-1,3-dien-1-yl]cyclohex-3-ene-1-carboxamide (PubChem CID 70974492) has the molecular formula C17H24F2N2O2S and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-(tert-butylsulfinylamino)-N-[(6S)-2,6-difluorocyclohexa-1,3-dien-1-yl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name4-(tert-butylsulfinylamino)-N-[(6S)-2,6-difluorocyclohexa-1,3-dien-1-yl]cyclohex-3-ene-1-carboxamide
PubChem CID70974492
Molecular FormulaC17H24F2N2O2S
Molecular Weight358.45 g/mol
Exact Mass358.15
IUPAC Name4-(tert-butylsulfinylamino)-N-[(6S)-2,6-difluorocyclohexa-1,3-dien-1-yl]cyclohex-3-ene-1-carboxamide
SMILESCC(C)(C)S(=O)NC1=CCC(C(=O)NC2=C(F)C=CC[C@@H]2F)CC1
InChIInChI=1S/C17H24F2N2O2S/c1-17(2,3)24(23)21-12-9-7-11(8-10-12)16(22)20-15-13(18)5-4-6-14(15)19/h4-5,9,11,14,21H,6-8,10H2,1-3H3,(H,20,22)/t11?,14-,24?/m0/s1
InChIKeyHNBVHBGZTVRCKP-YTSPYEHBSA-N
XLogP3.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfinylamino)-N-[(6S)-2,6-difluorocyclohexa-1,3-dien-1-yl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of 4-(tert-butylsulfinylamino)-N-[(6S)-2,6-difluorocyclohexa-1,3-dien-1-yl]cyclohex-3-ene-1-carboxamide (CID 70974492) is 4-(tert-butylsulfinylamino)-N-[(6S)-2,6-difluorocyclohexa-1,3-dien-1-yl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 4-(tert-butylsulfinylamino)-N-[(6S)-2,6-difluorocyclohexa-1,3-dien-1-yl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for 4-(tert-butylsulfinylamino)-N-[(6S)-2,6-difluorocyclohexa-1,3-dien-1-yl]cyclohex-3-ene-1-carboxamide is CC(C)(C)S(=O)NC1=CCC(C(=O)NC2=C(F)C=CC[C@@H]2F)CC1.
What is the InChIKey of 4-(tert-butylsulfinylamino)-N-[(6S)-2,6-difluorocyclohexa-1,3-dien-1-yl]cyclohex-3-ene-1-carboxamide?
The InChIKey is HNBVHBGZTVRCKP-YTSPYEHBSA-N. The full InChI is InChI=1S/C17H24F2N2O2S/c1-17(2,3)24(23)21-12-9-7-11(8-10-12)16(22)20-15-13(18)5-4-6-14(15)19/h4-5,9,11,14,21H,6-8,10H2,1-3H3,(H,20,22)/t11?,14-,24?/m0/s1.
What are the key properties of 4-(tert-butylsulfinylamino)-N-[(6S)-2,6-difluorocyclohexa-1,3-dien-1-yl]cyclohex-3-ene-1-carboxamide?
4-(tert-butylsulfinylamino)-N-[(6S)-2,6-difluorocyclohexa-1,3-dien-1-yl]cyclohex-3-ene-1-carboxamide has a molecular weight of 358.45 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfinylamino)-N-[(6S)-2,6-difluorocyclohexa-1,3-dien-1-yl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 70974492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).