(2R)-2-(1-adamantyl)-2-[(4-butylphenyl)sulfonylamino]acetate

C22H30NO4S- — CID 7970952

IUPAC(2R)-2-(1-adamantyl)-2-[(4-butylphenyl)sulfonylamino]acetate
SMILESCCCCc1ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H31NO4S/c1-2-3-4-15-5-7-19(8-6-15)28(26,27)23-20(21(24)25)22-12-16-9-17(13-22)11-18(10-16)14-22/h5-8,16-18,20,23H,2-4,9-14H2,1H3,(H,24,25)/p-1/t16?,17?,18?,20-,22?/m0/s1
InChIKeyNJYSJLWXAIVDBW-BUMILGAPSA-M
MW404.55 g/mol
LogP2.64
Rot. Bonds8

About (2R)-2-(1-adamantyl)-2-[(4-butylphenyl)sulfonylamino]acetate

(2R)-2-(1-adamantyl)-2-[(4-butylphenyl)sulfonylamino]acetate (PubChem CID 7970952) has the molecular formula C22H30NO4S- and a molecular weight of 404.55 g/mol. Its IUPAC name is (2R)-2-(1-adamantyl)-2-[(4-butylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(2R)-2-(1-adamantyl)-2-[(4-butylphenyl)sulfonylamino]acetate
PubChem CID7970952
Molecular FormulaC22H30NO4S-
Molecular Weight404.55 g/mol
Exact Mass404.19
IUPAC Name(2R)-2-(1-adamantyl)-2-[(4-butylphenyl)sulfonylamino]acetate
SMILESCCCCc1ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H31NO4S/c1-2-3-4-15-5-7-19(8-6-15)28(26,27)23-20(21(24)25)22-12-16-9-17(13-22)11-18(10-16)14-22/h5-8,16-18,20,23H,2-4,9-14H2,1H3,(H,24,25)/p-1/t16?,17?,18?,20-,22?/m0/s1
InChIKeyNJYSJLWXAIVDBW-BUMILGAPSA-M
XLogP2.64
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-adamantyl)-4-butylbenzenesulfonamide
CID 19681549
N-[1-(1-adamantyl)ethyl]-4-ethylbenzenesulfonamide
CID 19681569
methyl (2S)-2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 7312748
(2S)-2-(1-adamantyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]acetic acid
CID 7063115
methyl 2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 3937055
diethyl 2-[(4-butylphenyl)sulfonylamino]propanedioate
CID 5007632
N-[1-(1-adamantyl)propyl]-4-(2-methylpropyl)benzenesulfonamide
CID 22201483
N-[1-(1-adamantyl)propyl]-4-tert-butylbenzenesulfonamide
CID 22201482
4-butylbenzenesulfonohydrazide
CID 17255521
N-[1-(1-adamantyl)butyl]-4-nitrobenzenesulfonamide
CID 22201429
N-(4-butylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 2954412
N-(1,1-dimethylazetidin-1-ium-3-yl)-4-pentylbenzenesulfonamide
CID 68847871

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-adamantyl)-2-[(4-butylphenyl)sulfonylamino]acetate?
The IUPAC name of (2R)-2-(1-adamantyl)-2-[(4-butylphenyl)sulfonylamino]acetate (CID 7970952) is (2R)-2-(1-adamantyl)-2-[(4-butylphenyl)sulfonylamino]acetate.
What is the SMILES notation for (2R)-2-(1-adamantyl)-2-[(4-butylphenyl)sulfonylamino]acetate?
The canonical SMILES for (2R)-2-(1-adamantyl)-2-[(4-butylphenyl)sulfonylamino]acetate is CCCCc1ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (2R)-2-(1-adamantyl)-2-[(4-butylphenyl)sulfonylamino]acetate?
The InChIKey is NJYSJLWXAIVDBW-BUMILGAPSA-M. The full InChI is InChI=1S/C22H31NO4S/c1-2-3-4-15-5-7-19(8-6-15)28(26,27)23-20(21(24)25)22-12-16-9-17(13-22)11-18(10-16)14-22/h5-8,16-18,20,23H,2-4,9-14H2,1H3,(H,24,25)/p-1/t16?,17?,18?,20-,22?/m0/s1.
What are the key properties of (2R)-2-(1-adamantyl)-2-[(4-butylphenyl)sulfonylamino]acetate?
(2R)-2-(1-adamantyl)-2-[(4-butylphenyl)sulfonylamino]acetate has a molecular weight of 404.55 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-adamantyl)-2-[(4-butylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 7970952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).