N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide

C19H35N3O3S — CID 38027892

IUPACN-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide
SMILESCC1=C[C@@H](CNS(C)(=O)=O)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1
InChIInChI=1S/C19H35N3O3S/c1-14(2)18-11-16(12-19(23)22-8-6-21(4)7-9-22)15(3)10-17(18)13-20-26(5,24)25/h10,14,16-18,20H,6-9,11-13H2,1-5H3/t16-,17-,18-/m0/s1
InChIKeyNQLZJXDKDNAGNL-BZSNNMDCSA-N
MW385.57 g/mol
LogP1.55
Rot. Bonds6

About N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide

N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide (PubChem CID 38027892) has the molecular formula C19H35N3O3S and a molecular weight of 385.57 g/mol. Its IUPAC name is N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide
PubChem CID38027892
Molecular FormulaC19H35N3O3S
Molecular Weight385.57 g/mol
Exact Mass385.24
IUPAC NameN-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide
SMILESCC1=C[C@@H](CNS(C)(=O)=O)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1
InChIInChI=1S/C19H35N3O3S/c1-14(2)18-11-16(12-19(23)22-8-6-21(4)7-9-22)15(3)10-17(18)13-20-26(5,24)25/h10,14,16-18,20H,6-9,11-13H2,1-5H3/t16-,17-,18-/m0/s1
InChIKeyNQLZJXDKDNAGNL-BZSNNMDCSA-N
XLogP1.55
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.57
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
CID 38027383
2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 38027444
N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide
CID 38026924
N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide
CID 38026946
N-cyclopentyl-2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
CID 38027250
2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide
CID 38028588
2-(1-Cyclohexenyl)-1-{3-[1-(methylsulfonyl)-4-piperidyl]-1-pyrrolidinyl}-1-ethanone
CID 91910342
3,3-dimethyl-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide
CID 38028005
N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide
CID 38028083
N-[2-(cyclohex-1-en-1-yl)ethyl]-4-(methanesulfonamidomethyl)cyclohexane-1-carboxamide
CID 45503945
N-[[(2R)-1-[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperidin-2-yl]methyl]methanesulfonamide
CID 32005872
N-[[(2R)-1-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperidin-2-yl]methyl]methanesulfonamide
CID 32005883

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide (CID 38027892) is N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide is CC1=C[C@@H](CNS(C)(=O)=O)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1.
What is the InChIKey of N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide?
The InChIKey is NQLZJXDKDNAGNL-BZSNNMDCSA-N. The full InChI is InChI=1S/C19H35N3O3S/c1-14(2)18-11-16(12-19(23)22-8-6-21(4)7-9-22)15(3)10-17(18)13-20-26(5,24)25/h10,14,16-18,20H,6-9,11-13H2,1-5H3/t16-,17-,18-/m0/s1.
What are the key properties of N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide?
N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide has a molecular weight of 385.57 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide is sourced from PubChem (CID 38027892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).