(2R)-N-(cycloheptylideneamino)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

C23H29N3O4S — CID 126033079

IUPAC(2R)-N-(cycloheptylideneamino)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESC[C@H](C(=O)NN=C1CCCCCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C23H29N3O4S/c1-18(23(27)25-24-19-10-6-3-4-7-11-19)26(31(2,28)29)20-14-16-22(17-15-20)30-21-12-8-5-9-13-21/h5,8-9,12-18H,3-4,6-7,10-11H2,1-2H3,(H,25,27)/t18-/m1/s1
InChIKeySCVUXUPLQCVACY-GOSISDBHSA-N
MW443.57 g/mol
LogP4.46
Rot. Bonds7

About (2R)-N-(cycloheptylideneamino)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

(2R)-N-(cycloheptylideneamino)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (PubChem CID 126033079) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is (2R)-N-(cycloheptylideneamino)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-(cycloheptylideneamino)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
PubChem CID126033079
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name(2R)-N-(cycloheptylideneamino)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESC[C@H](C(=O)NN=C1CCCCCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C23H29N3O4S/c1-18(23(27)25-24-19-10-6-3-4-7-11-19)26(31(2,28)29)20-14-16-22(17-15-20)30-21-12-8-5-9-13-21/h5,8-9,12-18H,3-4,6-7,10-11H2,1-2H3,(H,25,27)/t18-/m1/s1
InChIKeySCVUXUPLQCVACY-GOSISDBHSA-N
XLogP4.46
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(4-tert-butylcyclohexylidene)amino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126033426
(2R)-N-(cyclopentylideneamino)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 40589504
(2S)-N-cyclohexyl-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126032376
(2R)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126030024
N-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide
CID 1077619
N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-N-(4-phenoxyphenyl)methanesulfonamide
CID 2929151
(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 93486213
2-[(Z)-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]hydrazinylidene]methyl]benzoic acid
CID 126032111
(2R)-N,N-dimethyl-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 124577930
2-(4-methyl-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)propanamide
CID 2964511
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166189
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)propanamide
CID 1241970

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(cycloheptylideneamino)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The IUPAC name of (2R)-N-(cycloheptylideneamino)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (CID 126033079) is (2R)-N-(cycloheptylideneamino)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.
What is the SMILES notation for (2R)-N-(cycloheptylideneamino)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The canonical SMILES for (2R)-N-(cycloheptylideneamino)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is C[C@H](C(=O)NN=C1CCCCCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-(cycloheptylideneamino)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The InChIKey is SCVUXUPLQCVACY-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-18(23(27)25-24-19-10-6-3-4-7-11-19)26(31(2,28)29)20-14-16-22(17-15-20)30-21-12-8-5-9-13-21/h5,8-9,12-18H,3-4,6-7,10-11H2,1-2H3,(H,25,27)/t18-/m1/s1.
What are the key properties of (2R)-N-(cycloheptylideneamino)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
(2R)-N-(cycloheptylideneamino)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide has a molecular weight of 443.57 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(cycloheptylideneamino)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is sourced from PubChem (CID 126033079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).