4-[amino(methylsulfonyl)methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide

C36H48N4O4S — CID 135330385

IUPAC4-[amino(methylsulfonyl)methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(C(N)S(C)(=O)=O)CC3)c3cccc(-c4cnn(C5CC5)c4)c3)CC2)cc1C
InChIInChI=1S/C36H48N4O4S/c1-24-19-30(15-18-34(24)44-2)26-9-7-25(8-10-26)22-39(36(41)28-13-11-27(12-14-28)35(37)45(3,42)43)33-6-4-5-29(20-33)31-21-38-40(23-31)32-16-17-32/h4-6,15,18-21,23,25-28,32,35H,7-14,16-17,22,37H2,1-3H3
InChIKeyCJTSTSISZDSTEI-UHFFFAOYSA-N
MW632.87 g/mol
LogP6.64
Rot. Bonds10

About 4-[amino(methylsulfonyl)methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide

4-[amino(methylsulfonyl)methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (PubChem CID 135330385) has the molecular formula C36H48N4O4S and a molecular weight of 632.87 g/mol. Its IUPAC name is 4-[amino(methylsulfonyl)methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[amino(methylsulfonyl)methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
PubChem CID135330385
Molecular FormulaC36H48N4O4S
Molecular Weight632.87 g/mol
Exact Mass632.34
IUPAC Name4-[amino(methylsulfonyl)methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(C(N)S(C)(=O)=O)CC3)c3cccc(-c4cnn(C5CC5)c4)c3)CC2)cc1C
InChIInChI=1S/C36H48N4O4S/c1-24-19-30(15-18-34(24)44-2)26-9-7-25(8-10-26)22-39(36(41)28-13-11-27(12-14-28)35(37)45(3,42)43)33-6-4-5-29(20-33)31-21-38-40(23-31)32-16-17-32/h4-6,15,18-21,23,25-28,32,35H,7-14,16-17,22,37H2,1-3H3
InChIKeyCJTSTSISZDSTEI-UHFFFAOYSA-N
XLogP6.64
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.87
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[amino(methylsulfonyl)methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[amino(methylsulfonyl)methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (CID 135330385) is 4-[amino(methylsulfonyl)methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[amino(methylsulfonyl)methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[amino(methylsulfonyl)methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCC(C(N)S(C)(=O)=O)CC3)c3cccc(-c4cnn(C5CC5)c4)c3)CC2)cc1C.
What is the InChIKey of 4-[amino(methylsulfonyl)methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is CJTSTSISZDSTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N4O4S/c1-24-19-30(15-18-34(24)44-2)26-9-7-25(8-10-26)22-39(36(41)28-13-11-27(12-14-28)35(37)45(3,42)43)33-6-4-5-29(20-33)31-21-38-40(23-31)32-16-17-32/h4-6,15,18-21,23,25-28,32,35H,7-14,16-17,22,37H2,1-3H3.
What are the key properties of 4-[amino(methylsulfonyl)methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
4-[amino(methylsulfonyl)methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 632.87 g/mol, XLogP of 6.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(methylsulfonyl)methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 135330385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).