N-cyclopentyl-2-(N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide

C25H31N3O4S — CID 651582

IUPACN-cyclopentyl-2-(N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide
SMILESCc1ccc(NC(=O)CS(=O)CC(=O)N(c2ccccc2)C(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C25H31N3O4S/c1-18-12-14-21(15-13-18)26-23(29)16-33(32)17-24(30)28(22-10-4-3-5-11-22)19(2)25(31)27-20-8-6-7-9-20/h3-5,10-15,19-20H,6-9,16-17H2,1-2H3,(H,26,29)(H,27,31)
InChIKeyHDYKSGDSTLIGMB-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.16
Rot. Bonds9

About N-cyclopentyl-2-(N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide

N-cyclopentyl-2-(N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide (PubChem CID 651582) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-cyclopentyl-2-(N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-(N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide
PubChem CID651582
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC NameN-cyclopentyl-2-(N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide
SMILESCc1ccc(NC(=O)CS(=O)CC(=O)N(c2ccccc2)C(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C25H31N3O4S/c1-18-12-14-21(15-13-18)26-23(29)16-33(32)17-24(30)28(22-10-4-3-5-11-22)19(2)25(31)27-20-8-6-7-9-20/h3-5,10-15,19-20H,6-9,16-17H2,1-2H3,(H,26,29)(H,27,31)
InChIKeyHDYKSGDSTLIGMB-UHFFFAOYSA-N
XLogP3.16
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-(N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide?
The IUPAC name of N-cyclopentyl-2-(N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide (CID 651582) is N-cyclopentyl-2-(N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide.
What is the SMILES notation for N-cyclopentyl-2-(N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide?
The canonical SMILES for N-cyclopentyl-2-(N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide is Cc1ccc(NC(=O)CS(=O)CC(=O)N(c2ccccc2)C(C)C(=O)NC2CCCC2)cc1.
What is the InChIKey of N-cyclopentyl-2-(N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide?
The InChIKey is HDYKSGDSTLIGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-18-12-14-21(15-13-18)26-23(29)16-33(32)17-24(30)28(22-10-4-3-5-11-22)19(2)25(31)27-20-8-6-7-9-20/h3-5,10-15,19-20H,6-9,16-17H2,1-2H3,(H,26,29)(H,27,31).
What are the key properties of N-cyclopentyl-2-(N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide?
N-cyclopentyl-2-(N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide has a molecular weight of 469.61 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-(N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide is sourced from PubChem (CID 651582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).