trans-(1S,2S)-2-(3-cyanophenyl)-N-(4-methoxyphenyl)sulfonylcyclopropane-1-carboxamide

C18H16N2O4S — CID 96824653

IUPACtrans-(1S,2S)-2-(3-cyanophenyl)-N-(4-methoxyphenyl)sulfonylcyclopropane-1-carboxamide
SMILESCOc1ccc(S(=O)(=O)NC(=O)[C@H]2C[C@@H]2c2cccc(C#N)c2)cc1
InChIInChI=1S/C18H16N2O4S/c1-24-14-5-7-15(8-6-14)25(22,23)20-18(21)17-10-16(17)13-4-2-3-12(9-13)11-19/h2-9,16-17H,10H2,1H3,(H,20,21)/t16-,17+/m1/s1
InChIKeyPGLNNOBBESCBQX-SJORKVTESA-N
MW356.40 g/mol
LogP2.18
Rot. Bonds5

About trans-(1S,2S)-2-(3-cyanophenyl)-N-(4-methoxyphenyl)sulfonylcyclopropane-1-carboxamide

trans-(1S,2S)-2-(3-cyanophenyl)-N-(4-methoxyphenyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 96824653) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-cyanophenyl)-N-(4-methoxyphenyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3-cyanophenyl)-N-(4-methoxyphenyl)sulfonylcyclopropane-1-carboxamide
PubChem CID96824653
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Nametrans-(1S,2S)-2-(3-cyanophenyl)-N-(4-methoxyphenyl)sulfonylcyclopropane-1-carboxamide
SMILESCOc1ccc(S(=O)(=O)NC(=O)[C@H]2C[C@@H]2c2cccc(C#N)c2)cc1
InChIInChI=1S/C18H16N2O4S/c1-24-14-5-7-15(8-6-14)25(22,23)20-18(21)17-10-16(17)13-4-2-3-12(9-13)11-19/h2-9,16-17H,10H2,1H3,(H,20,21)/t16-,17+/m1/s1
InChIKeyPGLNNOBBESCBQX-SJORKVTESA-N
XLogP2.18
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1S,2S)-N-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 95326959
cis-(1S,2R)-2-(3-cyanophenyl)-N-[(2-cyanophenyl)methylsulfonyl]cyclopropane-1-carboxamide
CID 99813497
trans-(1S,2S)-2-(3-cyanophenyl)-N-(oxan-4-ylmethylsulfonyl)cyclopropane-1-carboxamide
CID 96824685
cis-(1R,2S)-2-(3-cyanophenyl)-N-(oxan-4-ylmethylsulfonyl)cyclopropane-1-carboxamide
CID 96824687
trans-(1S,2S)-N-(3-cyanophenyl)sulfonyl-2-ethoxycyclopropane-1-carboxamide
CID 95306951
cis-(1S,2R)-N-(3-cyanophenyl)sulfonyl-2-ethoxycyclopropane-1-carboxamide
CID 95306950
1-N-(3-cyanophenyl)-2-N-(4-methoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109143462
trans-(1R,2R)-2-(3-methoxyphenyl)-N-(4-methylsulfonylphenyl)cyclopropane-1-carboxamide
CID 124546247
trans-(1S,2S)-2-(3-methoxyphenyl)-N-(4-methylsulfonylphenyl)cyclopropane-1-carboxamide
CID 124546246
2-(3-bromophenyl)-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 49156347
ethyl 4-[[(1R,2S)-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]-1H-pyrrole-2-carboxylate
CID 97100274
3-[3-(4-methoxyphenyl)sulfonylazetidine-1-carbonyl]benzonitrile
CID 90593298

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3-cyanophenyl)-N-(4-methoxyphenyl)sulfonylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(3-cyanophenyl)-N-(4-methoxyphenyl)sulfonylcyclopropane-1-carboxamide (CID 96824653) is trans-(1S,2S)-2-(3-cyanophenyl)-N-(4-methoxyphenyl)sulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(3-cyanophenyl)-N-(4-methoxyphenyl)sulfonylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(3-cyanophenyl)-N-(4-methoxyphenyl)sulfonylcyclopropane-1-carboxamide is COc1ccc(S(=O)(=O)NC(=O)[C@H]2C[C@@H]2c2cccc(C#N)c2)cc1.
What is the InChIKey of trans-(1S,2S)-2-(3-cyanophenyl)-N-(4-methoxyphenyl)sulfonylcyclopropane-1-carboxamide?
The InChIKey is PGLNNOBBESCBQX-SJORKVTESA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-24-14-5-7-15(8-6-14)25(22,23)20-18(21)17-10-16(17)13-4-2-3-12(9-13)11-19/h2-9,16-17H,10H2,1H3,(H,20,21)/t16-,17+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(3-cyanophenyl)-N-(4-methoxyphenyl)sulfonylcyclopropane-1-carboxamide?
trans-(1S,2S)-2-(3-cyanophenyl)-N-(4-methoxyphenyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 356.40 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3-cyanophenyl)-N-(4-methoxyphenyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 96824653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).