N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]-4-(4-methoxyphenoxy)benzenesulfonamide

C18H22N2O5S — CID 167845301

IUPACN-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]-4-(4-methoxyphenoxy)benzenesulfonamide
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)NC[C@@H]3CNC[C@@H]3O)cc2)cc1
InChIInChI=1S/C18H22N2O5S/c1-24-14-2-4-15(5-3-14)25-16-6-8-17(9-7-16)26(22,23)20-11-13-10-19-12-18(13)21/h2-9,13,18-21H,10-12H2,1H3/t13-,18-/m0/s1
InChIKeyWYHMOGJGGLWKHS-UGSOOPFHSA-N
MW378.45 g/mol
LogP1.35
Rot. Bonds7

About N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]-4-(4-methoxyphenoxy)benzenesulfonamide

N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]-4-(4-methoxyphenoxy)benzenesulfonamide (PubChem CID 167845301) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]-4-(4-methoxyphenoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]-4-(4-methoxyphenoxy)benzenesulfonamide
PubChem CID167845301
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC NameN-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]-4-(4-methoxyphenoxy)benzenesulfonamide
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)NC[C@@H]3CNC[C@@H]3O)cc2)cc1
InChIInChI=1S/C18H22N2O5S/c1-24-14-2-4-15(5-3-14)25-16-6-8-17(9-7-16)26(22,23)20-11-13-10-19-12-18(13)21/h2-9,13,18-21H,10-12H2,1H3/t13-,18-/m0/s1
InChIKeyWYHMOGJGGLWKHS-UGSOOPFHSA-N
XLogP1.35
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-methoxyphenoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974273
4-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563364
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methoxybenzenesulfonamide
CID 3732053
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 120946639
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-4-methoxybenzenesulfonamide
CID 40597436
4-methoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968609
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 120946638
4-(4-methoxyphenoxy)-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977148
4-(4-methoxyphenoxy)-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 120720556
4-(4-methoxyphenoxy)-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 119979446
4-(4-methoxyphenoxy)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721832
4-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]benzenesulfonamide
CID 119964872

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]-4-(4-methoxyphenoxy)benzenesulfonamide?
The IUPAC name of N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]-4-(4-methoxyphenoxy)benzenesulfonamide (CID 167845301) is N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]-4-(4-methoxyphenoxy)benzenesulfonamide.
What is the SMILES notation for N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]-4-(4-methoxyphenoxy)benzenesulfonamide?
The canonical SMILES for N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]-4-(4-methoxyphenoxy)benzenesulfonamide is COc1ccc(Oc2ccc(S(=O)(=O)NC[C@@H]3CNC[C@@H]3O)cc2)cc1.
What is the InChIKey of N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]-4-(4-methoxyphenoxy)benzenesulfonamide?
The InChIKey is WYHMOGJGGLWKHS-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-24-14-2-4-15(5-3-14)25-16-6-8-17(9-7-16)26(22,23)20-11-13-10-19-12-18(13)21/h2-9,13,18-21H,10-12H2,1H3/t13-,18-/m0/s1.
What are the key properties of N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]-4-(4-methoxyphenoxy)benzenesulfonamide?
N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]-4-(4-methoxyphenoxy)benzenesulfonamide has a molecular weight of 378.45 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]-4-(4-methoxyphenoxy)benzenesulfonamide is sourced from PubChem (CID 167845301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).