N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-[cycloheptyl(methyl)amino]propanamide

C21H32ClN3O3S — CID 55482031

IUPACN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-[cycloheptyl(methyl)amino]propanamide
SMILESCN(CCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)C1CCCCCC1
InChIInChI=1S/C21H32ClN3O3S/c1-24(17-8-4-2-3-5-9-17)15-12-21(26)23-20-16-18(10-11-19(20)22)29(27,28)25-13-6-7-14-25/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,26)
InChIKeyJVKJBVOVBIGTMI-UHFFFAOYSA-N
MW442.03 g/mol
LogP4.11
Rot. Bonds7

About N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-[cycloheptyl(methyl)amino]propanamide

N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-[cycloheptyl(methyl)amino]propanamide (PubChem CID 55482031) has the molecular formula C21H32ClN3O3S and a molecular weight of 442.03 g/mol. Its IUPAC name is N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-[cycloheptyl(methyl)amino]propanamide.

Molecular Properties

Compound NameN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-[cycloheptyl(methyl)amino]propanamide
PubChem CID55482031
Molecular FormulaC21H32ClN3O3S
Molecular Weight442.03 g/mol
Exact Mass441.19
IUPAC NameN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-[cycloheptyl(methyl)amino]propanamide
SMILESCN(CCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)C1CCCCCC1
InChIInChI=1S/C21H32ClN3O3S/c1-24(17-8-4-2-3-5-9-17)15-12-21(26)23-20-16-18(10-11-19(20)22)29(27,28)25-13-6-7-14-25/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,26)
InChIKeyJVKJBVOVBIGTMI-UHFFFAOYSA-N
XLogP4.11
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.03
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55482618
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-cyclopentylsulfanylacetamide
CID 7395638
2-(azepan-1-yl)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818242
2-[bis(2-methoxyethyl)amino]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43031214
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(3-methylpyrrolidin-1-yl)acetamide
CID 86879348
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(tert-butylamino)acetamide
CID 17409340
2-[(4-chlorophenyl)methyl-methylamino]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818859
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 4622091
N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclohexanecarboxamide
CID 4056583
N-(2,5-dichlorophenyl)-3-[methyl-(1-methylpyrrolidin-3-yl)amino]propanamide
CID 126819767
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7858760
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4061691

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-[cycloheptyl(methyl)amino]propanamide?
The IUPAC name of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-[cycloheptyl(methyl)amino]propanamide (CID 55482031) is N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-[cycloheptyl(methyl)amino]propanamide.
What is the SMILES notation for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-[cycloheptyl(methyl)amino]propanamide?
The canonical SMILES for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-[cycloheptyl(methyl)amino]propanamide is CN(CCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)C1CCCCCC1.
What is the InChIKey of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-[cycloheptyl(methyl)amino]propanamide?
The InChIKey is JVKJBVOVBIGTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O3S/c1-24(17-8-4-2-3-5-9-17)15-12-21(26)23-20-16-18(10-11-19(20)22)29(27,28)25-13-6-7-14-25/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,26).
What are the key properties of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-[cycloheptyl(methyl)amino]propanamide?
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-[cycloheptyl(methyl)amino]propanamide has a molecular weight of 442.03 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-[cycloheptyl(methyl)amino]propanamide is sourced from PubChem (CID 55482031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).