(2S)-3-methyl-N-[2-(2-propoxyethoxy)ethyl]-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide

C20H31N5O5S — CID 126549640

IUPAC(2S)-3-methyl-N-[2-(2-propoxyethoxy)ethyl]-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
SMILESCCCOCCOCCNC(=O)[C@H](C(C)C)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C20H31N5O5S/c1-4-10-29-12-13-30-11-9-22-20(26)19(15(2)3)25-14-18(23-24-25)16-5-7-17(8-6-16)31(21,27)28/h5-8,14-15,19H,4,9-13H2,1-3H3,(H,22,26)(H2,21,27,28)/t19-/m0/s1
InChIKeyHPEHTLTVXGWMQR-IBGZPJMESA-N
MW453.57 g/mol
LogP1.35
Rot. Bonds13

About (2S)-3-methyl-N-[2-(2-propoxyethoxy)ethyl]-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide

(2S)-3-methyl-N-[2-(2-propoxyethoxy)ethyl]-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide (PubChem CID 126549640) has the molecular formula C20H31N5O5S and a molecular weight of 453.57 g/mol. Its IUPAC name is (2S)-3-methyl-N-[2-(2-propoxyethoxy)ethyl]-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-N-[2-(2-propoxyethoxy)ethyl]-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
PubChem CID126549640
Molecular FormulaC20H31N5O5S
Molecular Weight453.57 g/mol
Exact Mass453.20
IUPAC Name(2S)-3-methyl-N-[2-(2-propoxyethoxy)ethyl]-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
SMILESCCCOCCOCCNC(=O)[C@H](C(C)C)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C20H31N5O5S/c1-4-10-29-12-13-30-11-9-22-20(26)19(15(2)3)25-14-18(23-24-25)16-5-7-17(8-6-16)31(21,27)28/h5-8,14-15,19H,4,9-13H2,1-3H3,(H,22,26)(H2,21,27,28)/t19-/m0/s1
InChIKeyHPEHTLTVXGWMQR-IBGZPJMESA-N
XLogP1.35
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-[2-[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 123538130
N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
CID 68763581
(2S)-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 57463927
ethyl 4-[[3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]butanoate
CID 174592924
2-fluoroethyl-dimethyl-[[5-[[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]methyl]furan-2-yl]methyl]azanium bromide
CID 57479990
(2R)-4-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]pentanamide
CID 177374292
methyl 3-[[(2S)-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoyl]amino]propanoate
CID 174607670
N-[[1-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 25177568
N-[[1-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 25177651
N-[[1-[1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 59621002
2-[4-[4-[[bis(4-ethoxyphenyl)-phenylmethyl]sulfamoyl]phenyl]triazol-1-yl]-3-methylbutanoic acid
CID 68766600
(2S)-N-[(1-methylbenzimidazol-2-yl)methyl]-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanamide
CID 59552678

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-N-[2-(2-propoxyethoxy)ethyl]-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
The IUPAC name of (2S)-3-methyl-N-[2-(2-propoxyethoxy)ethyl]-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide (CID 126549640) is (2S)-3-methyl-N-[2-(2-propoxyethoxy)ethyl]-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide.
What is the SMILES notation for (2S)-3-methyl-N-[2-(2-propoxyethoxy)ethyl]-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
The canonical SMILES for (2S)-3-methyl-N-[2-(2-propoxyethoxy)ethyl]-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide is CCCOCCOCCNC(=O)[C@H](C(C)C)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1.
What is the InChIKey of (2S)-3-methyl-N-[2-(2-propoxyethoxy)ethyl]-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
The InChIKey is HPEHTLTVXGWMQR-IBGZPJMESA-N. The full InChI is InChI=1S/C20H31N5O5S/c1-4-10-29-12-13-30-11-9-22-20(26)19(15(2)3)25-14-18(23-24-25)16-5-7-17(8-6-16)31(21,27)28/h5-8,14-15,19H,4,9-13H2,1-3H3,(H,22,26)(H2,21,27,28)/t19-/m0/s1.
What are the key properties of (2S)-3-methyl-N-[2-(2-propoxyethoxy)ethyl]-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
(2S)-3-methyl-N-[2-(2-propoxyethoxy)ethyl]-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide has a molecular weight of 453.57 g/mol, XLogP of 1.35, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-N-[2-(2-propoxyethoxy)ethyl]-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide is sourced from PubChem (CID 126549640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).