(2S,3S)-2-(3-cyclopentylpropanoylamino)-N-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methyl]-3-methylpentanamide

C25H37Cl2N3O5S — CID 11951925

IUPAC(2S,3S)-2-(3-cyclopentylpropanoylamino)-N-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methyl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)CCC1CCCC1)C(=O)NCC1CN(S(=O)(=O)c2ccc(Cl)cc2Cl)CCO1
InChIInChI=1S/C25H37Cl2N3O5S/c1-3-17(2)24(29-23(31)11-8-18-6-4-5-7-18)25(32)28-15-20-16-30(12-13-35-20)36(33,34)22-10-9-19(26)14-21(22)27/h9-10,14,17-18,20,24H,3-8,11-13,15-16H2,1-2H3,(H,28,32)(H,29,31)/t17-,20?,24-/m0/s1
InChIKeyNDFISSDEYZVVRX-UUOWWMLSSA-N
MW562.56 g/mol
LogP4.00
Rot. Bonds11

About (2S,3S)-2-(3-cyclopentylpropanoylamino)-N-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methyl]-3-methylpentanamide

(2S,3S)-2-(3-cyclopentylpropanoylamino)-N-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methyl]-3-methylpentanamide (PubChem CID 11951925) has the molecular formula C25H37Cl2N3O5S and a molecular weight of 562.56 g/mol. Its IUPAC name is (2S,3S)-2-(3-cyclopentylpropanoylamino)-N-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methyl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-(3-cyclopentylpropanoylamino)-N-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methyl]-3-methylpentanamide
PubChem CID11951925
Molecular FormulaC25H37Cl2N3O5S
Molecular Weight562.56 g/mol
Exact Mass561.18
IUPAC Name(2S,3S)-2-(3-cyclopentylpropanoylamino)-N-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methyl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)CCC1CCCC1)C(=O)NCC1CN(S(=O)(=O)c2ccc(Cl)cc2Cl)CCO1
InChIInChI=1S/C25H37Cl2N3O5S/c1-3-17(2)24(29-23(31)11-8-18-6-4-5-7-18)25(32)28-15-20-16-30(12-13-35-20)36(33,34)22-10-9-19(26)14-21(22)27/h9-10,14,17-18,20,24H,3-8,11-13,15-16H2,1-2H3,(H,28,32)(H,29,31)/t17-,20?,24-/m0/s1
InChIKeyNDFISSDEYZVVRX-UUOWWMLSSA-N
XLogP4.00
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.56
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methyl]-2-(3-cyclopentylpropanoylamino)-3-methylbutanamide
CID 11950864
N-[(2S)-1-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methylamino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 11951752
(2S)-2-amino-N-[[4-(4-chloro-2-ethylphenyl)sulfonylmorpholin-2-yl]methyl]-4-methylpentanamide
CID 143304614
3-cyclopentyl-N-[(4-methylsulfonylmorpholin-2-yl)methyl]propanamide
CID 56750918
N-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide
CID 173136420
2-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methyl-methylamino]acetic acid
CID 122072108
2-[1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]-N-morpholin-4-ylacetamide
CID 24961532
1-cyclooctyl-3-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]urea;methane
CID 173136289
2-(4-chloro-2-morpholin-4-ylsulfonylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 30146041
2-(4-chloro-2-morpholin-4-ylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]acetamide
CID 30147306
3-cyclohexyl-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 43008044
3-chloro-4-morpholin-4-ylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 34551600

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3-cyclopentylpropanoylamino)-N-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methyl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-(3-cyclopentylpropanoylamino)-N-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methyl]-3-methylpentanamide (CID 11951925) is (2S,3S)-2-(3-cyclopentylpropanoylamino)-N-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methyl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-(3-cyclopentylpropanoylamino)-N-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methyl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-(3-cyclopentylpropanoylamino)-N-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methyl]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)CCC1CCCC1)C(=O)NCC1CN(S(=O)(=O)c2ccc(Cl)cc2Cl)CCO1.
What is the InChIKey of (2S,3S)-2-(3-cyclopentylpropanoylamino)-N-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methyl]-3-methylpentanamide?
The InChIKey is NDFISSDEYZVVRX-UUOWWMLSSA-N. The full InChI is InChI=1S/C25H37Cl2N3O5S/c1-3-17(2)24(29-23(31)11-8-18-6-4-5-7-18)25(32)28-15-20-16-30(12-13-35-20)36(33,34)22-10-9-19(26)14-21(22)27/h9-10,14,17-18,20,24H,3-8,11-13,15-16H2,1-2H3,(H,28,32)(H,29,31)/t17-,20?,24-/m0/s1.
What are the key properties of (2S,3S)-2-(3-cyclopentylpropanoylamino)-N-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methyl]-3-methylpentanamide?
(2S,3S)-2-(3-cyclopentylpropanoylamino)-N-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methyl]-3-methylpentanamide has a molecular weight of 562.56 g/mol, XLogP of 4.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3-cyclopentylpropanoylamino)-N-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methyl]-3-methylpentanamide is sourced from PubChem (CID 11951925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).