N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]acetamide

C26H33ClFN3O4S — CID 58841345

IUPACN-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]acetamide
SMILESCC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H]1CCCN1S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C26H33ClFN3O4S/c1-26(2,3)29-16-17-6-8-20-23(10-12-35-24(20)13-17)30-25(32)14-18-5-4-11-31(18)36(33,34)19-7-9-22(28)21(27)15-19/h6-9,13,15,18,23,29H,4-5,10-12,14,16H2,1-3H3,(H,30,32)/t18-,23+/m0/s1
InChIKeyXBPXUGSHVVWJJO-FDDCHVKYSA-N
MW538.09 g/mol
LogP4.55
Rot. Bonds7

About N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]acetamide

N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]acetamide (PubChem CID 58841345) has the molecular formula C26H33ClFN3O4S and a molecular weight of 538.09 g/mol. Its IUPAC name is N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]acetamide
PubChem CID58841345
Molecular FormulaC26H33ClFN3O4S
Molecular Weight538.09 g/mol
Exact Mass537.19
IUPAC NameN-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]acetamide
SMILESCC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H]1CCCN1S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C26H33ClFN3O4S/c1-26(2,3)29-16-17-6-8-20-23(10-12-35-24(20)13-17)30-25(32)14-18-5-4-11-31(18)36(33,34)19-7-9-22(28)21(27)15-19/h6-9,13,15,18,23,29H,4-5,10-12,14,16H2,1-3H3,(H,30,32)/t18-,23+/m0/s1
InChIKeyXBPXUGSHVVWJJO-FDDCHVKYSA-N
XLogP4.55
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.09
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]acetamide
CID 18448522
2-(1-naphthalen-2-ylsulfonylpiperidin-2-yl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 18448518
N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide
CID 11627644
N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 18448623
N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-cyanophenyl)sulfonylpiperidin-2-yl]acetamide
CID 58841338
2-[1-(4-butoxyphenyl)sulfonylpiperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 18448571
(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
2-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 18448519
N-[7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68931029
(3S)-3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4,4,4-trifluoro-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]butanamide
CID 154205634
2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 42065132
N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
CID 18448541

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]acetamide?
The IUPAC name of N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]acetamide (CID 58841345) is N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]acetamide.
What is the SMILES notation for N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]acetamide?
The canonical SMILES for N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]acetamide is CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H]1CCCN1S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]acetamide?
The InChIKey is XBPXUGSHVVWJJO-FDDCHVKYSA-N. The full InChI is InChI=1S/C26H33ClFN3O4S/c1-26(2,3)29-16-17-6-8-20-23(10-12-35-24(20)13-17)30-25(32)14-18-5-4-11-31(18)36(33,34)19-7-9-22(28)21(27)15-19/h6-9,13,15,18,23,29H,4-5,10-12,14,16H2,1-3H3,(H,30,32)/t18-,23+/m0/s1.
What are the key properties of N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]acetamide?
N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]acetamide has a molecular weight of 538.09 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]acetamide is sourced from PubChem (CID 58841345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).