N-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide

C19H21N3O3S — CID 154582926

IUPACN-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide
SMILESCN(C1CCN(c2nc3ccccc3o2)C1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H21N3O3S/c1-21(26(23,24)14-15-7-3-2-4-8-15)16-11-12-22(13-16)19-20-17-9-5-6-10-18(17)25-19/h2-10,16H,11-14H2,1H3
InChIKeyVVCOJAMRPIHKEJ-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.87
Rot. Bonds5

About N-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide

N-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide (PubChem CID 154582926) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is N-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide
PubChem CID154582926
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC NameN-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide
SMILESCN(C1CCN(c2nc3ccccc3o2)C1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H21N3O3S/c1-21(26(23,24)14-15-7-3-2-4-8-15)16-11-12-22(13-16)19-20-17-9-5-6-10-18(17)25-19/h2-10,16H,11-14H2,1H3
InChIKeyVVCOJAMRPIHKEJ-UHFFFAOYSA-N
XLogP2.87
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-phenyl-N-(1-quinazolin-4-ylpyrrolidin-3-yl)methanesulfonamide
CID 154883300
1-[(3R,4S)-1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697273
[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methanol
CID 62371883
1-(1,3-benzoxazol-2-yl)-N-benzylpiperidin-4-amine
CID 122154060
(3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 51373554
1-(1,3-benzoxazol-2-yl)-N-benzylpiperidine-3-carboxamide
CID 3622789
N-[1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide
CID 154582766
2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
CID 116691253
4-(1,3-benzoxazol-2-yl)-N,N-diethylpiperazine-1-sulfonamide
CID 33324562
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-4-ethylbenzenesulfonamide
CID 121108447
N-[1-(3-chloro-5-cyano-2-pyridinyl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide
CID 154582684
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-1-bromomethanesulfonamide
CID 121108440

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide?
The IUPAC name of N-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide (CID 154582926) is N-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide?
The canonical SMILES for N-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide is CN(C1CCN(c2nc3ccccc3o2)C1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide?
The InChIKey is VVCOJAMRPIHKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-21(26(23,24)14-15-7-3-2-4-8-15)16-11-12-22(13-16)19-20-17-9-5-6-10-18(17)25-19/h2-10,16H,11-14H2,1H3.
What are the key properties of N-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide?
N-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide has a molecular weight of 371.46 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide is sourced from PubChem (CID 154582926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).