N-[7-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(methanesulfonamido)-3-phenylpropanamide

C22H29N3O4S — CID 59792143

IUPACN-[7-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(methanesulfonamido)-3-phenylpropanamide
SMILESCN(C)Cc1ccc2c(c1)OCCC2NC(=O)CC(NS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C22H29N3O4S/c1-25(2)15-16-9-10-18-19(11-12-29-21(18)13-16)23-22(26)14-20(24-30(3,27)28)17-7-5-4-6-8-17/h4-10,13,19-20,24H,11-12,14-15H2,1-3H3,(H,23,26)
InChIKeyUKMCBWZDLATPHZ-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.37
Rot. Bonds8

About N-[7-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(methanesulfonamido)-3-phenylpropanamide

N-[7-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(methanesulfonamido)-3-phenylpropanamide (PubChem CID 59792143) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[7-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(methanesulfonamido)-3-phenylpropanamide.

Molecular Properties

Compound NameN-[7-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(methanesulfonamido)-3-phenylpropanamide
PubChem CID59792143
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC NameN-[7-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(methanesulfonamido)-3-phenylpropanamide
SMILESCN(C)Cc1ccc2c(c1)OCCC2NC(=O)CC(NS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C22H29N3O4S/c1-25(2)15-16-9-10-18-19(11-12-29-21(18)13-16)23-22(26)14-20(24-30(3,27)28)17-7-5-4-6-8-17/h4-10,13,19-20,24H,11-12,14-15H2,1-3H3,(H,23,26)
InChIKeyUKMCBWZDLATPHZ-UHFFFAOYSA-N
XLogP2.37
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenyl)sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide
CID 68929242
N-[7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(naphthalen-1-ylsulfonylamino)-3-phenylpropanamide
CID 68925782
3-[(4-methoxyphenyl)sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide
CID 68928466
N-[7-[[methyl(propan-2-yl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene
CID 87626987
N-[7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68931029
3-[(4-tert-butylphenyl)sulfonylamino]-N-[7-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide
CID 68934588
N-[7-[[tert-butyl(methyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene
CID 87626866
N-[7-[(dimethylamino)methyl]-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-4-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
CID 68929010
3-(naphthalen-2-ylsulfonylamino)-3-(3-phenoxyphenyl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
CID 68928838
3-(3-fluorophenyl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
CID 68927003
(3R)-N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-(4-fluorophenyl)propanamide
CID 59792308
3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-pyridin-3-ylpropanamide
CID 68932666

Frequently Asked Questions

What is the IUPAC name of N-[7-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(methanesulfonamido)-3-phenylpropanamide?
The IUPAC name of N-[7-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(methanesulfonamido)-3-phenylpropanamide (CID 59792143) is N-[7-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(methanesulfonamido)-3-phenylpropanamide.
What is the SMILES notation for N-[7-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(methanesulfonamido)-3-phenylpropanamide?
The canonical SMILES for N-[7-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(methanesulfonamido)-3-phenylpropanamide is CN(C)Cc1ccc2c(c1)OCCC2NC(=O)CC(NS(C)(=O)=O)c1ccccc1.
What is the InChIKey of N-[7-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(methanesulfonamido)-3-phenylpropanamide?
The InChIKey is UKMCBWZDLATPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-25(2)15-16-9-10-18-19(11-12-29-21(18)13-16)23-22(26)14-20(24-30(3,27)28)17-7-5-4-6-8-17/h4-10,13,19-20,24H,11-12,14-15H2,1-3H3,(H,23,26).
What are the key properties of N-[7-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(methanesulfonamido)-3-phenylpropanamide?
N-[7-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(methanesulfonamido)-3-phenylpropanamide has a molecular weight of 431.56 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(methanesulfonamido)-3-phenylpropanamide is sourced from PubChem (CID 59792143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).