3-[cycloheptyl(methylsulfonyl)amino]-N-[4-(dimethylamino)phenyl]propanamide

C19H31N3O3S — CID 113141075

IUPAC3-[cycloheptyl(methylsulfonyl)amino]-N-[4-(dimethylamino)phenyl]propanamide
SMILESCN(C)c1ccc(NC(=O)CCN(C2CCCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C19H31N3O3S/c1-21(2)17-12-10-16(11-13-17)20-19(23)14-15-22(26(3,24)25)18-8-6-4-5-7-9-18/h10-13,18H,4-9,14-15H2,1-3H3,(H,20,23)
InChIKeyKUDUBXRATUMOOO-UHFFFAOYSA-N
MW381.54 g/mol
LogP3.07
Rot. Bonds7

About 3-[cycloheptyl(methylsulfonyl)amino]-N-[4-(dimethylamino)phenyl]propanamide

3-[cycloheptyl(methylsulfonyl)amino]-N-[4-(dimethylamino)phenyl]propanamide (PubChem CID 113141075) has the molecular formula C19H31N3O3S and a molecular weight of 381.54 g/mol. Its IUPAC name is 3-[cycloheptyl(methylsulfonyl)amino]-N-[4-(dimethylamino)phenyl]propanamide.

Molecular Properties

Compound Name3-[cycloheptyl(methylsulfonyl)amino]-N-[4-(dimethylamino)phenyl]propanamide
PubChem CID113141075
Molecular FormulaC19H31N3O3S
Molecular Weight381.54 g/mol
Exact Mass381.21
IUPAC Name3-[cycloheptyl(methylsulfonyl)amino]-N-[4-(dimethylamino)phenyl]propanamide
SMILESCN(C)c1ccc(NC(=O)CCN(C2CCCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C19H31N3O3S/c1-21(2)17-12-10-16(11-13-17)20-19(23)14-15-22(26(3,24)25)18-8-6-4-5-7-9-18/h10-13,18H,4-9,14-15H2,1-3H3,(H,20,23)
InChIKeyKUDUBXRATUMOOO-UHFFFAOYSA-N
XLogP3.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-3-[cyclohexyl(methylsulfonyl)amino]propanamide
CID 113137489
N-(4-cyanophenyl)-3-[cyclohexyl(methylsulfonyl)amino]propanamide
CID 113137514
3-[cyclopropyl(methylsulfonyl)amino]-N-[4-(diethylamino)phenyl]propanamide
CID 113136395
3-[cyclopropyl(methylsulfonyl)amino]-N-phenylpropanamide
CID 113136332
3-[cyclohexyl(methylsulfonyl)amino]-N-(3,5-dichlorophenyl)propanamide
CID 113137508
N-(3-chloro-4-fluorophenyl)-3-[cyclopentyl(methylsulfonyl)amino]propanamide
CID 113137304
2-[cycloheptyl(methylsulfonyl)amino]-N-(4-methylphenyl)acetamide
CID 113153101
2-[cyclohexyl(methylsulfonyl)amino]-N-(4-fluorophenyl)acetamide
CID 2111492
2-[acetyl(cyclopentyl)amino]-N-[4-(dimethylamino)phenyl]acetamide
CID 113159358
2-[cyclopentyl(methylsulfonyl)amino]-N-(4-fluorophenyl)acetamide
CID 113148937
3-[cyclopropyl(methylsulfonyl)amino]-N-[4-(4-methylpiperidin-1-yl)phenyl]propanamide
CID 113136398
3-(cyclopentylamino)-N-[4-(dimethylamino)phenyl]propanamide
CID 109013731

Frequently Asked Questions

What is the IUPAC name of 3-[cycloheptyl(methylsulfonyl)amino]-N-[4-(dimethylamino)phenyl]propanamide?
The IUPAC name of 3-[cycloheptyl(methylsulfonyl)amino]-N-[4-(dimethylamino)phenyl]propanamide (CID 113141075) is 3-[cycloheptyl(methylsulfonyl)amino]-N-[4-(dimethylamino)phenyl]propanamide.
What is the SMILES notation for 3-[cycloheptyl(methylsulfonyl)amino]-N-[4-(dimethylamino)phenyl]propanamide?
The canonical SMILES for 3-[cycloheptyl(methylsulfonyl)amino]-N-[4-(dimethylamino)phenyl]propanamide is CN(C)c1ccc(NC(=O)CCN(C2CCCCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of 3-[cycloheptyl(methylsulfonyl)amino]-N-[4-(dimethylamino)phenyl]propanamide?
The InChIKey is KUDUBXRATUMOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S/c1-21(2)17-12-10-16(11-13-17)20-19(23)14-15-22(26(3,24)25)18-8-6-4-5-7-9-18/h10-13,18H,4-9,14-15H2,1-3H3,(H,20,23).
What are the key properties of 3-[cycloheptyl(methylsulfonyl)amino]-N-[4-(dimethylamino)phenyl]propanamide?
3-[cycloheptyl(methylsulfonyl)amino]-N-[4-(dimethylamino)phenyl]propanamide has a molecular weight of 381.54 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cycloheptyl(methylsulfonyl)amino]-N-[4-(dimethylamino)phenyl]propanamide is sourced from PubChem (CID 113141075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).