N-[7-[[tert-butyl(methyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene

C34H39N3O4S — CID 87626866

IUPACN-[7-[[tert-butyl(methyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene
SMILESCN(Cc1ccc2c(c1)OCCC2NC(=O)CC(N=S(=O)=O)c1ccccc1)C(C)(C)C.c1ccc2ccccc2c1
InChIInChI=1S/C24H31N3O4S.C10H8/c1-24(2,3)27(4)16-17-10-11-19-20(12-13-31-22(19)14-17)25-23(28)15-21(26-32(29)30)18-8-6-5-7-9-18;1-2-6-10-8-4-3-7-9(10)5-1/h5-11,14,20-21H,12-13,15-16H2,1-4H3,(H,25,28);1-8H
InChIKeyORYPZKQSYVBWGJ-UHFFFAOYSA-N
MW585.77 g/mol
LogP6.89
Rot. Bonds7

About N-[7-[[tert-butyl(methyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene

N-[7-[[tert-butyl(methyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene (PubChem CID 87626866) has the molecular formula C34H39N3O4S and a molecular weight of 585.77 g/mol. Its IUPAC name is N-[7-[[tert-butyl(methyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene.

Molecular Properties

Compound NameN-[7-[[tert-butyl(methyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene
PubChem CID87626866
Molecular FormulaC34H39N3O4S
Molecular Weight585.77 g/mol
Exact Mass585.27
IUPAC NameN-[7-[[tert-butyl(methyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene
SMILESCN(Cc1ccc2c(c1)OCCC2NC(=O)CC(N=S(=O)=O)c1ccccc1)C(C)(C)C.c1ccc2ccccc2c1
InChIInChI=1S/C24H31N3O4S.C10H8/c1-24(2,3)27(4)16-17-10-11-19-20(12-13-31-22(19)14-17)25-23(28)15-21(26-32(29)30)18-8-6-5-7-9-18;1-2-6-10-8-4-3-7-9(10)5-1/h5-11,14,20-21H,12-13,15-16H2,1-4H3,(H,25,28);1-8H
InChIKeyORYPZKQSYVBWGJ-UHFFFAOYSA-N
XLogP6.89
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.77
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(methanesulfonamido)-3-phenylpropanamide
CID 59792143
naphthalene;3-phenyl-N-[8-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-(sulfonylamino)propanamide
CID 87627362
naphthalene;3-phenyl-N-[8-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-(sulfonylamino)propanamide;hydrochloride
CID 87625732
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
(3R)-4-naphthalen-2-ylsulfonyl-3-phenyl-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]butanamide
CID 11497939
3-[(4-chlorophenyl)sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide
CID 68929242
N-(3,4-dihydro-2H-chromen-4-yl)-2-[(2,2-dimethyl-1-phenylpropyl)amino]acetamide
CID 86829469
N-[7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68931029
3-(3-chloro-5-methyl-N-thiophen-2-ylsulfonylanilino)-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide
CID 90917984
3-[(4-tert-butylphenyl)sulfonylamino]-N-[7-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide
CID 68934588

Frequently Asked Questions

What is the IUPAC name of N-[7-[[tert-butyl(methyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene?
The IUPAC name of N-[7-[[tert-butyl(methyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene (CID 87626866) is N-[7-[[tert-butyl(methyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene.
What is the SMILES notation for N-[7-[[tert-butyl(methyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene?
The canonical SMILES for N-[7-[[tert-butyl(methyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene is CN(Cc1ccc2c(c1)OCCC2NC(=O)CC(N=S(=O)=O)c1ccccc1)C(C)(C)C.c1ccc2ccccc2c1.
What is the InChIKey of N-[7-[[tert-butyl(methyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene?
The InChIKey is ORYPZKQSYVBWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S.C10H8/c1-24(2,3)27(4)16-17-10-11-19-20(12-13-31-22(19)14-17)25-23(28)15-21(26-32(29)30)18-8-6-5-7-9-18;1-2-6-10-8-4-3-7-9(10)5-1/h5-11,14,20-21H,12-13,15-16H2,1-4H3,(H,25,28);1-8H.
What are the key properties of N-[7-[[tert-butyl(methyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene?
N-[7-[[tert-butyl(methyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene has a molecular weight of 585.77 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[[tert-butyl(methyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene is sourced from PubChem (CID 87626866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).