N-[(3-hydroxypyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide

C13H20N2O3S — CID 114760033

IUPACN-[(3-hydroxypyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC2(O)CCNC2)cc1
InChIInChI=1S/C13H20N2O3S/c1-11-3-5-12(6-4-11)19(17,18)15(2)10-13(16)7-8-14-9-13/h3-6,14,16H,7-10H2,1-2H3
InChIKeyRUSUNKMSMSKUEN-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.34
Rot. Bonds4

About N-[(3-hydroxypyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide

N-[(3-hydroxypyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 114760033) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-[(3-hydroxypyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-hydroxypyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide
PubChem CID114760033
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC NameN-[(3-hydroxypyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC2(O)CCNC2)cc1
InChIInChI=1S/C13H20N2O3S/c1-11-3-5-12(6-4-11)19(17,18)15(2)10-13(16)7-8-14-9-13/h3-6,14,16H,7-10H2,1-2H3
InChIKeyRUSUNKMSMSKUEN-UHFFFAOYSA-N
XLogP0.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methyl-4-methylsulfonylbenzamide
CID 114760357
4-bromo-N-[(1-hydroxycyclobutyl)methyl]-N-methylbenzenesulfonamide
CID 122141769
N-[[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N,4-dimethylbenzenesulfonamide
CID 101480018
4-amino-N-[(1-hydroxycyclopentyl)methyl]-N,3-dimethylbenzenesulfonamide
CID 114947166
N-[3-(1-hydroxycyclobutyl)prop-2-ynyl]-N,4-dimethylbenzenesulfonamide
CID 102327104
N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-methoxy-N,5-dimethylbenzamide
CID 114760445
N-[(3-hydroxypyrrolidin-3-yl)methyl]-N,3,4-trimethylbenzamide
CID 114760455
N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 11767132
N-[(1-hydroxycyclopentyl)methyl]-2-methoxy-N,5-dimethylbenzenesulfonamide
CID 114951772
N-(3-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
CID 11287998
4-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxypiperidine-1-carboxylic acid
CID 126527358
3-[[methyl-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]methyl]pyrrolidin-3-ol
CID 114761254

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxypyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(3-hydroxypyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide (CID 114760033) is N-[(3-hydroxypyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(3-hydroxypyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(3-hydroxypyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CC2(O)CCNC2)cc1.
What is the InChIKey of N-[(3-hydroxypyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is RUSUNKMSMSKUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-11-3-5-12(6-4-11)19(17,18)15(2)10-13(16)7-8-14-9-13/h3-6,14,16H,7-10H2,1-2H3.
What are the key properties of N-[(3-hydroxypyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide?
N-[(3-hydroxypyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 284.38 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxypyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 114760033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).