trans-(1R,2R)-2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate

C20H27N2O5S- — CID 6964051

IUPACtrans-(1R,2R)-2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
SMILESO=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H28N2O5S/c23-19(17-7-3-4-8-18(17)20(24)25)21-15-9-11-16(12-10-15)28(26,27)22-13-5-1-2-6-14-22/h9-12,17-18H,1-8,13-14H2,(H,21,23)(H,24,25)/p-1/t17-,18-/m1/s1
InChIKeyQYTZXQYIXFMOCW-QZTJIDSGSA-M
MW407.51 g/mol
LogP1.75
Rot. Bonds5

About trans-(1R,2R)-2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate

trans-(1R,2R)-2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 6964051) has the molecular formula C20H27N2O5S- and a molecular weight of 407.51 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID6964051
Molecular FormulaC20H27N2O5S-
Molecular Weight407.51 g/mol
Exact Mass407.16
IUPAC Nametrans-(1R,2R)-2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
SMILESO=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H28N2O5S/c23-19(17-7-3-4-8-18(17)20(24)25)21-15-9-11-16(12-10-15)28(26,27)22-13-5-1-2-6-14-22/h9-12,17-18H,1-8,13-14H2,(H,21,23)(H,24,25)/p-1/t17-,18-/m1/s1
InChIKeyQYTZXQYIXFMOCW-QZTJIDSGSA-M
XLogP1.75
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
(1S)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 46738317
2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 3158623
N-(4-piperidin-1-ylsulfonylphenyl)oxane-4-carboxamide
CID 31962865
(3R)-1,1-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)thiolane-3-carboxamide
CID 9073816
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 100659269
N-[4-(azepan-1-ylsulfonyl)phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 46797295
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673047
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100673660
trans-(1S,2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6958871
2-cyclopentyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 7926292
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-(1R,2R)-2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate (CID 6964051) is trans-(1R,2R)-2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1R,2R)-2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1R,2R)-2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate is O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is QYTZXQYIXFMOCW-QZTJIDSGSA-M. The full InChI is InChI=1S/C20H28N2O5S/c23-19(17-7-3-4-8-18(17)20(24)25)21-15-9-11-16(12-10-15)28(26,27)22-13-5-1-2-6-14-22/h9-12,17-18H,1-8,13-14H2,(H,21,23)(H,24,25)/p-1/t17-,18-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate?
trans-(1R,2R)-2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 6964051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).