(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide

C20H30N2O4S — CID 29261446

IUPAC(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)NCCC2=CCCCC2)C(C)C)cc1
InChIInChI=1S/C20H30N2O4S/c1-15(2)19(20(23)21-14-13-16-7-5-4-6-8-16)22-27(24,25)18-11-9-17(26-3)10-12-18/h7,9-12,15,19,22H,4-6,8,13-14H2,1-3H3,(H,21,23)/t19-/m0/s1
InChIKeyIPHCMVZNFZDQSY-IBGZPJMESA-N
MW394.54 g/mol
LogP3.00
Rot. Bonds9

About (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide (PubChem CID 29261446) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide
PubChem CID29261446
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)NCCC2=CCCCC2)C(C)C)cc1
InChIInChI=1S/C20H30N2O4S/c1-15(2)19(20(23)21-14-13-16-7-5-4-6-8-16)22-27(24,25)18-11-9-17(26-3)10-12-18/h7,9-12,15,19,22H,4-6,8,13-14H2,1-3H3,(H,21,23)/t19-/m0/s1
InChIKeyIPHCMVZNFZDQSY-IBGZPJMESA-N
XLogP3.00
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 24594322
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55324521
N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 3637173
(2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 24538272
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 29261526
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 40975736
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenoxy)propanamide
CID 925253
N-[2-(ethylamino)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride
CID 119508078
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]oxamide
CID 44998295
N-[2-(cyclohexen-1-yl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]propanamide
CID 27376845
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-(pyrrolidin-2-ylmethyl)butanamide
CID 119513298
(2S)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide
CID 55941312

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide (CID 29261446) is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide is COc1ccc(S(=O)(=O)N[C@H](C(=O)NCCC2=CCCCC2)C(C)C)cc1.
What is the InChIKey of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide?
The InChIKey is IPHCMVZNFZDQSY-IBGZPJMESA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-15(2)19(20(23)21-14-13-16-7-5-4-6-8-16)22-27(24,25)18-11-9-17(26-3)10-12-18/h7,9-12,15,19,22H,4-6,8,13-14H2,1-3H3,(H,21,23)/t19-/m0/s1.
What are the key properties of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide?
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide has a molecular weight of 394.54 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 29261446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).