N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-3-morpholin-4-ylsulfonylbenzamide

C21H31N3O4S — CID 9061052

IUPACN-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-3-morpholin-4-ylsulfonylbenzamide
SMILESCC(C)=CCC[C@H](C)C/C=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H31N3O4S/c1-17(2)6-4-7-18(3)10-11-22-23-21(25)19-8-5-9-20(16-19)29(26,27)24-12-14-28-15-13-24/h5-6,8-9,11,16,18H,4,7,10,12-15H2,1-3H3,(H,23,25)/b22-11-/t18-/m0/s1
InChIKeyUDDWXQQJVUPBRL-JGVLGKFESA-N
MW421.56 g/mol
LogP3.20
Rot. Bonds9

About N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-3-morpholin-4-ylsulfonylbenzamide

N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 9061052) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-3-morpholin-4-ylsulfonylbenzamide
PubChem CID9061052
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC NameN-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-3-morpholin-4-ylsulfonylbenzamide
SMILESCC(C)=CCC[C@H](C)C/C=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H31N3O4S/c1-17(2)6-4-7-18(3)10-11-22-23-21(25)19-8-5-9-20(16-19)29(26,27)24-12-14-28-15-13-24/h5-6,8-9,11,16,18H,4,7,10,12-15H2,1-3H3,(H,23,25)/b22-11-/t18-/m0/s1
InChIKeyUDDWXQQJVUPBRL-JGVLGKFESA-N
XLogP3.20
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[(3R)-3,7-dimethyloct-6-enylidene]amino]-3-morpholin-4-ylsulfonylbenzamide
CID 9061053
N-[(2R)-5-methylhexan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 7688948
N-[(2,4-difluorophenyl)methylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 2588987
N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-morpholin-4-ylsulfonylbenzamide
CID 41320212
N-butan-2-yl-3-morpholin-4-ylsulfonylbenzamide
CID 42906024
N-[[(2R,6R)-2,6-dimethylcyclohexylidene]amino]-3-morpholin-4-ylsulfonylbenzamide
CID 9061003
3-morpholin-4-ylsulfonyl-N-(1-phenylpropylideneamino)benzamide
CID 4611586
N-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-3-morpholin-4-ylsulfonylbenzamide
CID 9061050
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 135460515
N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 135755195
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 2325280
N-(1H-indol-3-ylmethylideneamino)-3-morpholin-4-ylsulfonylbenzamide
CID 2641960

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-3-morpholin-4-ylsulfonylbenzamide (CID 9061052) is N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-3-morpholin-4-ylsulfonylbenzamide is CC(C)=CCC[C@H](C)C/C=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is UDDWXQQJVUPBRL-JGVLGKFESA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-17(2)6-4-7-18(3)10-11-22-23-21(25)19-8-5-9-20(16-19)29(26,27)24-12-14-28-15-13-24/h5-6,8-9,11,16,18H,4,7,10,12-15H2,1-3H3,(H,23,25)/b22-11-/t18-/m0/s1.
What are the key properties of N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-3-morpholin-4-ylsulfonylbenzamide?
N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 421.56 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 9061052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).