N-[3-(4-chlorophenyl)-1-[3-[methylsulfonyl(propan-2-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide

C22H35ClN4O4S — CID 23575026

IUPACN-[3-(4-chlorophenyl)-1-[3-[methylsulfonyl(propan-2-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
SMILESCC(C)N(C1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)CCN(C)C)C1)S(C)(=O)=O
InChIInChI=1S/C22H35ClN4O4S/c1-16(2)27(32(5,30)31)19-10-13-26(15-19)22(29)20(24-21(28)11-12-25(3)4)14-17-6-8-18(23)9-7-17/h6-9,16,19-20H,10-15H2,1-5H3,(H,24,28)
InChIKeyPPOKDNLXLKAWEX-UHFFFAOYSA-N
MW487.07 g/mol
LogP1.59
Rot. Bonds10

About N-[3-(4-chlorophenyl)-1-[3-[methylsulfonyl(propan-2-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide

N-[3-(4-chlorophenyl)-1-[3-[methylsulfonyl(propan-2-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide (PubChem CID 23575026) has the molecular formula C22H35ClN4O4S and a molecular weight of 487.07 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-1-[3-[methylsulfonyl(propan-2-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-1-[3-[methylsulfonyl(propan-2-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
PubChem CID23575026
Molecular FormulaC22H35ClN4O4S
Molecular Weight487.07 g/mol
Exact Mass486.21
IUPAC NameN-[3-(4-chlorophenyl)-1-[3-[methylsulfonyl(propan-2-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
SMILESCC(C)N(C1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)CCN(C)C)C1)S(C)(=O)=O
InChIInChI=1S/C22H35ClN4O4S/c1-16(2)27(32(5,30)31)19-10-13-26(15-19)22(29)20(24-21(28)11-12-25(3)4)14-17-6-8-18(23)9-7-17/h6-9,16,19-20H,10-15H2,1-5H3,(H,24,28)
InChIKeyPPOKDNLXLKAWEX-UHFFFAOYSA-N
XLogP1.59
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.07
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575029
N-[1-[3-[benzenesulfonyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575031
3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclopentyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide
CID 58633949
N-[1-[2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide
CID 23574990
N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide
CID 58633936
N-[3-(4-chlorophenyl)-1-[3-[cyclohexyl-(2-phenylacetyl)amino]azetidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575018
N-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide
CID 11753741
N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentylfuran-2-carboxamide
CID 58633979
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11433244
N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23588994
N-[(2R)-3-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 91755081
(3R)-1-[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]-N-methylpyrrolidine-3-sulfonamide
CID 97244120

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-1-[3-[methylsulfonyl(propan-2-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide?
The IUPAC name of N-[3-(4-chlorophenyl)-1-[3-[methylsulfonyl(propan-2-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide (CID 23575026) is N-[3-(4-chlorophenyl)-1-[3-[methylsulfonyl(propan-2-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-1-[3-[methylsulfonyl(propan-2-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-1-[3-[methylsulfonyl(propan-2-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide is CC(C)N(C1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)CCN(C)C)C1)S(C)(=O)=O.
What is the InChIKey of N-[3-(4-chlorophenyl)-1-[3-[methylsulfonyl(propan-2-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide?
The InChIKey is PPOKDNLXLKAWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClN4O4S/c1-16(2)27(32(5,30)31)19-10-13-26(15-19)22(29)20(24-21(28)11-12-25(3)4)14-17-6-8-18(23)9-7-17/h6-9,16,19-20H,10-15H2,1-5H3,(H,24,28).
What are the key properties of N-[3-(4-chlorophenyl)-1-[3-[methylsulfonyl(propan-2-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide?
N-[3-(4-chlorophenyl)-1-[3-[methylsulfonyl(propan-2-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide has a molecular weight of 487.07 g/mol, XLogP of 1.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-1-[3-[methylsulfonyl(propan-2-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide is sourced from PubChem (CID 23575026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).