4-amino-N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]pentanamide

C21H28N2O3S — CID 120563127

IUPAC4-amino-N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]pentanamide
SMILESCCc1ccc(C(NC(=O)CCC(C)N)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C21H28N2O3S/c1-4-16-9-11-17(12-10-16)21(23-20(24)13-8-15(2)22)18-6-5-7-19(14-18)27(3,25)26/h5-7,9-12,14-15,21H,4,8,13,22H2,1-3H3,(H,23,24)
InChIKeyBZCPHLGRJADYGZ-UHFFFAOYSA-N
MW388.53 g/mol
LogP2.99
Rot. Bonds8

About 4-amino-N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]pentanamide

4-amino-N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]pentanamide (PubChem CID 120563127) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 4-amino-N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]pentanamide.

Molecular Properties

Compound Name4-amino-N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]pentanamide
PubChem CID120563127
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name4-amino-N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]pentanamide
SMILESCCc1ccc(C(NC(=O)CCC(C)N)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C21H28N2O3S/c1-4-16-9-11-17(12-10-16)21(23-20(24)13-8-15(2)22)18-6-5-7-19(14-18)27(3,25)26/h5-7,9-12,14-15,21H,4,8,13,22H2,1-3H3,(H,23,24)
InChIKeyBZCPHLGRJADYGZ-UHFFFAOYSA-N
XLogP2.99
TPSA89.26 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 ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]propanamide
CID 119331161
N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]-2-(methylamino)acetamide
CID 119797041
4-amino-N-[(3-chlorophenyl)-phenylmethyl]pentanamide
CID 120560763
1-[chloro-(4-ethylphenyl)methyl]-3-methylsulfonylbenzene
CID 61085396
N-[(3-methylsulfonylphenyl)-phenylmethyl]acetamide
CID 166180691
2-amino-N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]pentanamide
CID 119338392
4-amino-3-methoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]butanamide;hydrochloride
CID 120592927
2-methyl-3-(methylamino)-N-[(3-methylsulfonylphenyl)-phenylmethyl]propanamide;hydrochloride
CID 119796978
2-(cyclopropylmethylamino)-N-[(3-methylsulfonylphenyl)-phenylmethyl]acetamide;hydrochloride
CID 119796976
3-amino-3-(3-methylsulfonylphenyl)propanoic acid
CID 117359940
1-(3-methylsulfonylphenyl)propan-1-amine
CID 66935160
4-amino-N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]pentanamide
CID 120562483

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]pentanamide?
The IUPAC name of 4-amino-N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]pentanamide (CID 120563127) is 4-amino-N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]pentanamide.
What is the SMILES notation for 4-amino-N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]pentanamide?
The canonical SMILES for 4-amino-N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]pentanamide is CCc1ccc(C(NC(=O)CCC(C)N)c2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of 4-amino-N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]pentanamide?
The InChIKey is BZCPHLGRJADYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-4-16-9-11-17(12-10-16)21(23-20(24)13-8-15(2)22)18-6-5-7-19(14-18)27(3,25)26/h5-7,9-12,14-15,21H,4,8,13,22H2,1-3H3,(H,23,24).
What are the key properties of 4-amino-N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]pentanamide?
4-amino-N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]pentanamide has a molecular weight of 388.53 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]pentanamide is sourced from PubChem (CID 120563127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).