(2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide

C29H36N8O4S — CID 1168408

IUPAC(2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)cc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C29H36N8O4S/c1-20-24(18-35(4)32-20)28(29(39)30-21-10-6-5-7-11-21)37(22-14-16-23(17-15-22)42(40,41)34(2)3)27(38)19-36-26-13-9-8-12-25(26)31-33-36/h8-9,12-18,21,28H,5-7,10-11,19H2,1-4H3,(H,30,39)/t28-/m0/s1
InChIKeyADQFMPBJULGAGW-NDEPHWFRSA-N
MW592.73 g/mol
LogP2.95
Rot. Bonds9

About (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide

(2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide (PubChem CID 1168408) has the molecular formula C29H36N8O4S and a molecular weight of 592.73 g/mol. Its IUPAC name is (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name(2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
PubChem CID1168408
Molecular FormulaC29H36N8O4S
Molecular Weight592.73 g/mol
Exact Mass592.26
IUPAC Name(2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)cc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C29H36N8O4S/c1-20-24(18-35(4)32-20)28(29(39)30-21-10-6-5-7-11-21)37(22-14-16-23(17-15-22)42(40,41)34(2)3)27(38)19-36-26-13-9-8-12-25(26)31-33-36/h8-9,12-18,21,28H,5-7,10-11,19H2,1-4H3,(H,30,39)/t28-/m0/s1
InChIKeyADQFMPBJULGAGW-NDEPHWFRSA-N
XLogP2.95
TPSA135.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.73
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
CID 3185164
(2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-2-methylpiperidin-1-yl]sulfonylanilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
CID 124766037
2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 3178271
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-sulfamoylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide
CID 98090301
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
CID 1152283
2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 3197895
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
CID 1152290
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide
CID 1152524
methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]amino]benzoate
CID 3197904
2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(2-methylphenyl)acetamide
CID 3198160
(2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
CID 1152298
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclopentyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102842

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?
The IUPAC name of (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide (CID 1168408) is (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?
The canonical SMILES for (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide is Cc1nn(C)cc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?
The InChIKey is ADQFMPBJULGAGW-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H36N8O4S/c1-20-24(18-35(4)32-20)28(29(39)30-21-10-6-5-7-11-21)37(22-14-16-23(17-15-22)42(40,41)34(2)3)27(38)19-36-26-13-9-8-12-25(26)31-33-36/h8-9,12-18,21,28H,5-7,10-11,19H2,1-4H3,(H,30,39)/t28-/m0/s1.
What are the key properties of (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?
(2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide has a molecular weight of 592.73 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 1168408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).