N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)-N-(methoxymethyl)pent-3-ene-1-sulfonamide

C22H30N2O6S2 — CID 123907704

IUPACN-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)-N-(methoxymethyl)pent-3-ene-1-sulfonamide
SMILESCOCN(C(C)c1cccc(OCC2CC2)c1)S(=O)(=O)CCC=CCc1sc(=O)[nH]c1O
InChIInChI=1S/C22H30N2O6S2/c1-16(18-7-6-8-19(13-18)30-14-17-10-11-17)24(15-29-2)32(27,28)12-5-3-4-9-20-21(25)23-22(26)31-20/h3-4,6-8,13,16-17,25H,5,9-12,14-15H2,1-2H3,(H,23,26)
InChIKeyXPSWAGGCKARAMS-UHFFFAOYSA-N
MW482.62 g/mol
LogP3.42
Rot. Bonds13

About N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)-N-(methoxymethyl)pent-3-ene-1-sulfonamide

N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)-N-(methoxymethyl)pent-3-ene-1-sulfonamide (PubChem CID 123907704) has the molecular formula C22H30N2O6S2 and a molecular weight of 482.62 g/mol. Its IUPAC name is N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)-N-(methoxymethyl)pent-3-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)-N-(methoxymethyl)pent-3-ene-1-sulfonamide
PubChem CID123907704
Molecular FormulaC22H30N2O6S2
Molecular Weight482.62 g/mol
Exact Mass482.15
IUPAC NameN-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)-N-(methoxymethyl)pent-3-ene-1-sulfonamide
SMILESCOCN(C(C)c1cccc(OCC2CC2)c1)S(=O)(=O)CCC=CCc1sc(=O)[nH]c1O
InChIInChI=1S/C22H30N2O6S2/c1-16(18-7-6-8-19(13-18)30-14-17-10-11-17)24(15-29-2)32(27,28)12-5-3-4-9-20-21(25)23-22(26)31-20/h3-4,6-8,13,16-17,25H,5,9-12,14-15H2,1-2H3,(H,23,26)
InChIKeyXPSWAGGCKARAMS-UHFFFAOYSA-N
XLogP3.42
TPSA108.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl)pent-3-ene-1-sulfonamide
CID 123847966
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]but-3-ene-1-sulfonamide
CID 135204065
3-[3-(cyclopropylmethoxy)phenyl]butanal
CID 117311168
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]propyl]but-3-ene-1-sulfonamide
CID 134541356
1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpent-2-enyl]-1,3-diazinane-2,4-dione
CID 149387417
(2R)-2-[3-(cyclopropylmethoxy)phenyl]propan-1-amine
CID 143948375
1-[(2R)-1-butylsulfonylpropan-2-yl]-3-(cyclopropylmethoxy)benzene
CID 58218504
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]propyl]-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
CID 53232935
1-[5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpentyl]pyrimidine-2,4-dione
CID 58218164
methyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate
CID 118296138
1-[3-(cyclopentylmethoxy)phenyl]ethanamine
CID 61344449
1-[3-[2-[3-(cyclopropylmethoxy)phenyl]-3-methylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218460

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)-N-(methoxymethyl)pent-3-ene-1-sulfonamide?
The IUPAC name of N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)-N-(methoxymethyl)pent-3-ene-1-sulfonamide (CID 123907704) is N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)-N-(methoxymethyl)pent-3-ene-1-sulfonamide.
What is the SMILES notation for N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)-N-(methoxymethyl)pent-3-ene-1-sulfonamide?
The canonical SMILES for N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)-N-(methoxymethyl)pent-3-ene-1-sulfonamide is COCN(C(C)c1cccc(OCC2CC2)c1)S(=O)(=O)CCC=CCc1sc(=O)[nH]c1O.
What is the InChIKey of N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)-N-(methoxymethyl)pent-3-ene-1-sulfonamide?
The InChIKey is XPSWAGGCKARAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6S2/c1-16(18-7-6-8-19(13-18)30-14-17-10-11-17)24(15-29-2)32(27,28)12-5-3-4-9-20-21(25)23-22(26)31-20/h3-4,6-8,13,16-17,25H,5,9-12,14-15H2,1-2H3,(H,23,26).
What are the key properties of N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)-N-(methoxymethyl)pent-3-ene-1-sulfonamide?
N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)-N-(methoxymethyl)pent-3-ene-1-sulfonamide has a molecular weight of 482.62 g/mol, XLogP of 3.42, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)-N-(methoxymethyl)pent-3-ene-1-sulfonamide is sourced from PubChem (CID 123907704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).