N-[(2S)-1-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide

C28H34N4O5S — CID 11951930

IUPACN-[(2S)-1-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide
SMILESN#Cc1ccccc1S(=O)(=O)N1CCOC(CNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccccc2)C1
InChIInChI=1S/C28H34N4O5S/c29-18-23-13-7-8-14-26(23)38(35,36)32-15-16-37-24(20-32)19-30-28(34)25(17-21-9-3-1-4-10-21)31-27(33)22-11-5-2-6-12-22/h2,5-8,11-14,21,24-25H,1,3-4,9-10,15-17,19-20H2,(H,30,34)(H,31,33)/t24?,25-/m0/s1
InChIKeyDYEFJZULVNHSPX-BBMPLOMVSA-N
MW538.67 g/mol
LogP2.83
Rot. Bonds9

About N-[(2S)-1-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide

N-[(2S)-1-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide (PubChem CID 11951930) has the molecular formula C28H34N4O5S and a molecular weight of 538.67 g/mol. Its IUPAC name is N-[(2S)-1-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide
PubChem CID11951930
Molecular FormulaC28H34N4O5S
Molecular Weight538.67 g/mol
Exact Mass538.22
IUPAC NameN-[(2S)-1-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide
SMILESN#Cc1ccccc1S(=O)(=O)N1CCOC(CNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccccc2)C1
InChIInChI=1S/C28H34N4O5S/c29-18-23-13-7-8-14-26(23)38(35,36)32-15-16-37-24(20-32)19-30-28(34)25(17-21-9-3-1-4-10-21)31-27(33)22-11-5-2-6-12-22/h2,5-8,11-14,21,24-25H,1,3-4,9-10,15-17,19-20H2,(H,30,34)(H,31,33)/t24?,25-/m0/s1
InChIKeyDYEFJZULVNHSPX-BBMPLOMVSA-N
XLogP2.83
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(benzenesulfonyl)morpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 11950863
N-[(2S)-3-(1-acetylpiperidin-4-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 23383113
N-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide
CID 131910177
N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 59027962
2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 63264321
2-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 62358133
benzyl 4-[(2S)-2-benzamido-3-(cyanomethylamino)-3-oxopropyl]piperidine-1-carboxylate
CID 87849613
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide
CID 87849661
2-(3-aminopiperidin-1-yl)sulfonylbenzonitrile
CID 43096470
N-[4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide
CID 24679878
N-[(2R)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 68945479

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide (CID 11951930) is N-[(2S)-1-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide is N#Cc1ccccc1S(=O)(=O)N1CCOC(CNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccccc2)C1.
What is the InChIKey of N-[(2S)-1-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide?
The InChIKey is DYEFJZULVNHSPX-BBMPLOMVSA-N. The full InChI is InChI=1S/C28H34N4O5S/c29-18-23-13-7-8-14-26(23)38(35,36)32-15-16-37-24(20-32)19-30-28(34)25(17-21-9-3-1-4-10-21)31-27(33)22-11-5-2-6-12-22/h2,5-8,11-14,21,24-25H,1,3-4,9-10,15-17,19-20H2,(H,30,34)(H,31,33)/t24?,25-/m0/s1.
What are the key properties of N-[(2S)-1-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide?
N-[(2S)-1-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide has a molecular weight of 538.67 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 11951930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).