N-[3-[3-(3,4-dihydro-2H-chromen-4-ylmethylamino)butyl]phenyl]methanesulfonamide

C21H28N2O3S — CID 54075118

IUPACN-[3-[3-(3,4-dihydro-2H-chromen-4-ylmethylamino)butyl]phenyl]methanesulfonamide
SMILESCC(CCc1cccc(NS(C)(=O)=O)c1)NCC1CCOc2ccccc21
InChIInChI=1S/C21H28N2O3S/c1-16(10-11-17-6-5-7-19(14-17)23-27(2,24)25)22-15-18-12-13-26-21-9-4-3-8-20(18)21/h3-9,14,16,18,22-23H,10-13,15H2,1-2H3
InChIKeyMJDMTMPXSQVUPL-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.54
Rot. Bonds8

About N-[3-[3-(3,4-dihydro-2H-chromen-4-ylmethylamino)butyl]phenyl]methanesulfonamide

N-[3-[3-(3,4-dihydro-2H-chromen-4-ylmethylamino)butyl]phenyl]methanesulfonamide (PubChem CID 54075118) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is N-[3-[3-(3,4-dihydro-2H-chromen-4-ylmethylamino)butyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(3,4-dihydro-2H-chromen-4-ylmethylamino)butyl]phenyl]methanesulfonamide
PubChem CID54075118
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC NameN-[3-[3-(3,4-dihydro-2H-chromen-4-ylmethylamino)butyl]phenyl]methanesulfonamide
SMILESCC(CCc1cccc(NS(C)(=O)=O)c1)NCC1CCOc2ccccc21
InChIInChI=1S/C21H28N2O3S/c1-16(10-11-17-6-5-7-19(14-17)23-27(2,24)25)22-15-18-12-13-26-21-9-4-3-8-20(18)21/h3-9,14,16,18,22-23H,10-13,15H2,1-2H3
InChIKeyMJDMTMPXSQVUPL-UHFFFAOYSA-N
XLogP3.54
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-propan-2-ylaniline
CID 104768252
(2R)-2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid
CID 104768961
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-(methoxymethyl)aniline
CID 115756563
1-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylpentan-3-amine
CID 114177536
4-[(1R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]methylamino]ethyl]benzenesulfonamide
CID 97113623
N-[3-(3-oxopropyl)phenyl]methanesulfonamide
CID 57444373
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-fluoroaniline
CID 115756557
3-(methanesulfonamido)-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 41453393
ethyl 2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoate
CID 115628852
3-(methanesulfonamido)-N-(4-phenylbutan-2-yl)benzamide
CID 18107551
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-ethylbutan-1-amine
CID 115756745
1-cyclopropyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)methanamine
CID 63708653

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3,4-dihydro-2H-chromen-4-ylmethylamino)butyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3-(3,4-dihydro-2H-chromen-4-ylmethylamino)butyl]phenyl]methanesulfonamide (CID 54075118) is N-[3-[3-(3,4-dihydro-2H-chromen-4-ylmethylamino)butyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-(3,4-dihydro-2H-chromen-4-ylmethylamino)butyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-(3,4-dihydro-2H-chromen-4-ylmethylamino)butyl]phenyl]methanesulfonamide is CC(CCc1cccc(NS(C)(=O)=O)c1)NCC1CCOc2ccccc21.
What is the InChIKey of N-[3-[3-(3,4-dihydro-2H-chromen-4-ylmethylamino)butyl]phenyl]methanesulfonamide?
The InChIKey is MJDMTMPXSQVUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-16(10-11-17-6-5-7-19(14-17)23-27(2,24)25)22-15-18-12-13-26-21-9-4-3-8-20(18)21/h3-9,14,16,18,22-23H,10-13,15H2,1-2H3.
What are the key properties of N-[3-[3-(3,4-dihydro-2H-chromen-4-ylmethylamino)butyl]phenyl]methanesulfonamide?
N-[3-[3-(3,4-dihydro-2H-chromen-4-ylmethylamino)butyl]phenyl]methanesulfonamide has a molecular weight of 388.53 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3,4-dihydro-2H-chromen-4-ylmethylamino)butyl]phenyl]methanesulfonamide is sourced from PubChem (CID 54075118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).