N-[2-[[(1S,2S,4S)-4-acetamido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C26H30F3N3O5S2 — CID 90749168

IUPACN-[2-[[(1S,2S,4S)-4-acetamido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCSc1ccc(S(=O)(=O)C[C@H]2C[C@@H](NC(C)=O)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H30F3N3O5S2/c1-16(33)31-20-6-11-23(18(13-20)15-39(36,37)22-9-7-21(38-2)8-10-22)32-24(34)14-30-25(35)17-4-3-5-19(12-17)26(27,28)29/h3-5,7-10,12,18,20,23H,6,11,13-15H2,1-2H3,(H,30,35)(H,31,33)(H,32,34)/t18-,20+,23+/m1/s1
InChIKeyPKNUYEVKLRHJDP-RFWXGWTQSA-N
MW585.67 g/mol
LogP3.42
Rot. Bonds9

About N-[2-[[(1S,2S,4S)-4-acetamido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(1S,2S,4S)-4-acetamido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 90749168) has the molecular formula C26H30F3N3O5S2 and a molecular weight of 585.67 g/mol. Its IUPAC name is N-[2-[[(1S,2S,4S)-4-acetamido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(1S,2S,4S)-4-acetamido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID90749168
Molecular FormulaC26H30F3N3O5S2
Molecular Weight585.67 g/mol
Exact Mass585.16
IUPAC NameN-[2-[[(1S,2S,4S)-4-acetamido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCSc1ccc(S(=O)(=O)C[C@H]2C[C@@H](NC(C)=O)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H30F3N3O5S2/c1-16(33)31-20-6-11-23(18(13-20)15-39(36,37)22-9-7-21(38-2)8-10-22)32-24(34)14-30-25(35)17-4-3-5-19(12-17)26(27,28)29/h3-5,7-10,12,18,20,23H,6,11,13-15H2,1-2H3,(H,30,35)(H,31,33)(H,32,34)/t18-,20+,23+/m1/s1
InChIKeyPKNUYEVKLRHJDP-RFWXGWTQSA-N
XLogP3.42
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.67
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[(1S,2R,4R)-4-(dicyclopropylmethylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10129330
N-[2-[[(1S,2S,4S)-4-(benzylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 90787082
N-[2-[[(1S,2R,4R)-4-(diaminomethylideneamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10196769
N-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-(ethylamino)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57396901
2-amino-N-[2-[[(1S,2S,4S)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 91110828
N-[2-[[(1R,3R,4S)-4-amino-3-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10174422
N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 87463349
N-[2-oxo-2-[[(1S,2R,4R)-4-(propan-2-ylamino)-2-(propan-2-ylsulfonylmethyl)cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 69286099
N-[2-[methyl-[(1S,2R,4R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10153247
N-[2-[[(1S,3R,4R)-3-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57402254
N-[2-[[(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57398591
tert-butyl N-[2-[[2-[[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 142805923

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,2S,4S)-4-acetamido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(1S,2S,4S)-4-acetamido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 90749168) is N-[2-[[(1S,2S,4S)-4-acetamido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(1S,2S,4S)-4-acetamido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(1S,2S,4S)-4-acetamido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CSc1ccc(S(=O)(=O)C[C@H]2C[C@@H](NC(C)=O)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[2-[[(1S,2S,4S)-4-acetamido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PKNUYEVKLRHJDP-RFWXGWTQSA-N. The full InChI is InChI=1S/C26H30F3N3O5S2/c1-16(33)31-20-6-11-23(18(13-20)15-39(36,37)22-9-7-21(38-2)8-10-22)32-24(34)14-30-25(35)17-4-3-5-19(12-17)26(27,28)29/h3-5,7-10,12,18,20,23H,6,11,13-15H2,1-2H3,(H,30,35)(H,31,33)(H,32,34)/t18-,20+,23+/m1/s1.
What are the key properties of N-[2-[[(1S,2S,4S)-4-acetamido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(1S,2S,4S)-4-acetamido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 585.67 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S,2S,4S)-4-acetamido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90749168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).