1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride

C14H20ClN3O3S — CID 120875499

IUPAC1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCCN1S(=O)(=O)Cc1noc2ccccc12.Cl
InChIInChI=1S/C14H19N3O3S.ClH/c1-15-9-11-5-4-8-17(11)21(18,19)10-13-12-6-2-3-7-14(12)20-16-13;/h2-3,6-7,11,15H,4-5,8-10H2,1H3;1H
InChIKeyJMPCXQUYEGUPKI-UHFFFAOYSA-N
MW345.85 g/mol
LogP1.76
Rot. Bonds5

About 1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride

1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride (PubChem CID 120875499) has the molecular formula C14H20ClN3O3S and a molecular weight of 345.85 g/mol. Its IUPAC name is 1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
PubChem CID120875499
Molecular FormulaC14H20ClN3O3S
Molecular Weight345.85 g/mol
Exact Mass345.09
IUPAC Name1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCCN1S(=O)(=O)Cc1noc2ccccc12.Cl
InChIInChI=1S/C14H19N3O3S.ClH/c1-15-9-11-5-4-8-17(11)21(18,19)10-13-12-6-2-3-7-14(12)20-16-13;/h2-3,6-7,11,15H,4-5,8-10H2,1H3;1H
InChIKeyJMPCXQUYEGUPKI-UHFFFAOYSA-N
XLogP1.76
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120875021
1-(1-benzylsulfonylpyrrolidin-2-yl)-N-methylmethanamine;hydrochloride
CID 119991099
3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole
CID 90624413
3-[(2-propylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole;hydrochloride
CID 120876191
(3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 120874490
methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate
CID 90624414
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624418
3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624410
N-methyl-1-[1-(2-thiophen-2-ylethylsulfonyl)pyrrolidin-2-yl]methanamine;hydrochloride
CID 120875472
2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 99819838
1-[1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 119990947
3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonylmethyl)-1,2-benzoxazole
CID 120876240

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride (CID 120875499) is 1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride is CNCC1CCCN1S(=O)(=O)Cc1noc2ccccc12.Cl.
What is the InChIKey of 1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is JMPCXQUYEGUPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S.ClH/c1-15-9-11-5-4-8-17(11)21(18,19)10-13-12-6-2-3-7-14(12)20-16-13;/h2-3,6-7,11,15H,4-5,8-10H2,1H3;1H.
What are the key properties of 1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 345.85 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 120875499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).