3-chloro-4-(methanesulfonamido)-N-[(2S)-3-(1-methylcyclopentyl)-1-[[(2S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]benzamide

C22H30ClN3O6S — CID 70325518

IUPAC3-chloro-4-(methanesulfonamido)-N-[(2S)-3-(1-methylcyclopentyl)-1-[[(2S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]benzamide
SMILESC[C@@H]1OCC(=O)C1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C22H30ClN3O6S/c1-13-19(18(27)12-32-13)25-21(29)17(11-22(2)8-4-5-9-22)24-20(28)14-6-7-16(15(23)10-14)26-33(3,30)31/h6-7,10,13,17,19,26H,4-5,8-9,11-12H2,1-3H3,(H,24,28)(H,25,29)/t13-,17-,19?/m0/s1
InChIKeyNWUYVUAREXYBFC-PJQJERBESA-N
MW500.02 g/mol
LogP2.25
Rot. Bonds8

About 3-chloro-4-(methanesulfonamido)-N-[(2S)-3-(1-methylcyclopentyl)-1-[[(2S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]benzamide

3-chloro-4-(methanesulfonamido)-N-[(2S)-3-(1-methylcyclopentyl)-1-[[(2S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]benzamide (PubChem CID 70325518) has the molecular formula C22H30ClN3O6S and a molecular weight of 500.02 g/mol. Its IUPAC name is 3-chloro-4-(methanesulfonamido)-N-[(2S)-3-(1-methylcyclopentyl)-1-[[(2S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-4-(methanesulfonamido)-N-[(2S)-3-(1-methylcyclopentyl)-1-[[(2S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]benzamide
PubChem CID70325518
Molecular FormulaC22H30ClN3O6S
Molecular Weight500.02 g/mol
Exact Mass499.15
IUPAC Name3-chloro-4-(methanesulfonamido)-N-[(2S)-3-(1-methylcyclopentyl)-1-[[(2S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]benzamide
SMILESC[C@@H]1OCC(=O)C1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C22H30ClN3O6S/c1-13-19(18(27)12-32-13)25-21(29)17(11-22(2)8-4-5-9-22)24-20(28)14-6-7-16(15(23)10-14)26-33(3,30)31/h6-7,10,13,17,19,26H,4-5,8-9,11-12H2,1-3H3,(H,24,28)(H,25,29)/t13-,17-,19?/m0/s1
InChIKeyNWUYVUAREXYBFC-PJQJERBESA-N
XLogP2.25
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.02
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(methanesulfonamido)-N-[(2S)-3-(1-methylcyclopentyl)-1-[[(2S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 3-chloro-4-(methanesulfonamido)-N-[(2S)-3-(1-methylcyclopentyl)-1-[[(2S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]benzamide (CID 70325518) is 3-chloro-4-(methanesulfonamido)-N-[(2S)-3-(1-methylcyclopentyl)-1-[[(2S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 3-chloro-4-(methanesulfonamido)-N-[(2S)-3-(1-methylcyclopentyl)-1-[[(2S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 3-chloro-4-(methanesulfonamido)-N-[(2S)-3-(1-methylcyclopentyl)-1-[[(2S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]benzamide is C[C@@H]1OCC(=O)C1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(methanesulfonamido)-N-[(2S)-3-(1-methylcyclopentyl)-1-[[(2S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]benzamide?
The InChIKey is NWUYVUAREXYBFC-PJQJERBESA-N. The full InChI is InChI=1S/C22H30ClN3O6S/c1-13-19(18(27)12-32-13)25-21(29)17(11-22(2)8-4-5-9-22)24-20(28)14-6-7-16(15(23)10-14)26-33(3,30)31/h6-7,10,13,17,19,26H,4-5,8-9,11-12H2,1-3H3,(H,24,28)(H,25,29)/t13-,17-,19?/m0/s1.
What are the key properties of 3-chloro-4-(methanesulfonamido)-N-[(2S)-3-(1-methylcyclopentyl)-1-[[(2S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]benzamide?
3-chloro-4-(methanesulfonamido)-N-[(2S)-3-(1-methylcyclopentyl)-1-[[(2S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 500.02 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(methanesulfonamido)-N-[(2S)-3-(1-methylcyclopentyl)-1-[[(2S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 70325518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).