trans-(1S,2S)-2-amino-6-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide

C19H22F2N4O4S — CID 177192754

IUPACtrans-(1S,2S)-2-amino-6-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide
SMILESCOc1c(C2CCC[C@H](N)[C@H]2C(=O)Nc2ccnc(S(N)(=O)=O)c2)ccc(F)c1F
InChIInChI=1S/C19H22F2N4O4S/c1-29-18-12(5-6-13(20)17(18)21)11-3-2-4-14(22)16(11)19(26)25-10-7-8-24-15(9-10)30(23,27)28/h5-9,11,14,16H,2-4,22H2,1H3,(H2,23,27,28)(H,24,25,26)/t11?,14-,16-/m0/s1
InChIKeyAJXQPWYFLVAQKG-VYIWWYPRSA-N
MW440.47 g/mol
LogP1.87
Rot. Bonds5

About trans-(1S,2S)-2-amino-6-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide

trans-(1S,2S)-2-amino-6-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide (PubChem CID 177192754) has the molecular formula C19H22F2N4O4S and a molecular weight of 440.47 g/mol. Its IUPAC name is trans-(1S,2S)-2-amino-6-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-amino-6-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide
PubChem CID177192754
Molecular FormulaC19H22F2N4O4S
Molecular Weight440.47 g/mol
Exact Mass440.13
IUPAC Nametrans-(1S,2S)-2-amino-6-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide
SMILESCOc1c(C2CCC[C@H](N)[C@H]2C(=O)Nc2ccnc(S(N)(=O)=O)c2)ccc(F)c1F
InChIInChI=1S/C19H22F2N4O4S/c1-29-18-12(5-6-13(20)17(18)21)11-3-2-4-14(22)16(11)19(26)25-10-7-8-24-15(9-10)30(23,27)28/h5-9,11,14,16H,2-4,22H2,1H3,(H2,23,27,28)(H,24,25,26)/t11?,14-,16-/m0/s1
InChIKeyAJXQPWYFLVAQKG-VYIWWYPRSA-N
XLogP1.87
TPSA137.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2R,6S)-N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-(3,4-difluoro-2-methoxyphenyl)-6-methylcyclohexane-1-carboxamide
CID 177192993
(2R,3S)-1-(3,4-difluoro-2-methoxyphenyl)-3-(4-fluorophenyl)-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide
CID 178057345
N-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide
CID 177192159
1-(3,4-difluoro-2-methoxyphenyl)-4-propan-2-yl-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide
CID 177192777
(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160828
(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167211627
4-[[(2S,3R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 166159688
(2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S,2S)-1,2-dihydroxypropyl]-4-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167212315
(2S,3R,5R)-N-(2-acetyl-4-pyridinyl)-5-(1,1-difluoroethyl)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyloxolane-2-carboxamide
CID 170407893
(3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
CID 167211885
(2R)-5,5-difluoro-2-(2-methylphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide
CID 177192871
(2S,3R,4R,5S)-N-(2-amino-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 176882162

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-amino-6-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-amino-6-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide (CID 177192754) is trans-(1S,2S)-2-amino-6-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-amino-6-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-amino-6-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide is COc1c(C2CCC[C@H](N)[C@H]2C(=O)Nc2ccnc(S(N)(=O)=O)c2)ccc(F)c1F.
What is the InChIKey of trans-(1S,2S)-2-amino-6-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide?
The InChIKey is AJXQPWYFLVAQKG-VYIWWYPRSA-N. The full InChI is InChI=1S/C19H22F2N4O4S/c1-29-18-12(5-6-13(20)17(18)21)11-3-2-4-14(22)16(11)19(26)25-10-7-8-24-15(9-10)30(23,27)28/h5-9,11,14,16H,2-4,22H2,1H3,(H2,23,27,28)(H,24,25,26)/t11?,14-,16-/m0/s1.
What are the key properties of trans-(1S,2S)-2-amino-6-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide?
trans-(1S,2S)-2-amino-6-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide has a molecular weight of 440.47 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-amino-6-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 177192754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).