cis-(1S,2R)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide

C17H17ClN2O4S — CID 98771169

IUPACcis-(1S,2R)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1cccc([C@@H]2C[C@@H]2C(=O)NS(=O)(=O)Cc2ccc(Cl)nc2)c1
InChIInChI=1S/C17H17ClN2O4S/c1-24-13-4-2-3-12(7-13)14-8-15(14)17(21)20-25(22,23)10-11-5-6-16(18)19-9-11/h2-7,9,14-15H,8,10H2,1H3,(H,20,21)/t14-,15-/m0/s1
InChIKeyMYRGGNIMGXCPRW-GJZGRUSLSA-N
MW380.85 g/mol
LogP2.49
Rot. Bonds6

About cis-(1S,2R)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide

cis-(1S,2R)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 98771169) has the molecular formula C17H17ClN2O4S and a molecular weight of 380.85 g/mol. Its IUPAC name is cis-(1S,2R)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide
PubChem CID98771169
Molecular FormulaC17H17ClN2O4S
Molecular Weight380.85 g/mol
Exact Mass380.06
IUPAC Namecis-(1S,2R)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1cccc([C@@H]2C[C@@H]2C(=O)NS(=O)(=O)Cc2ccc(Cl)nc2)c1
InChIInChI=1S/C17H17ClN2O4S/c1-24-13-4-2-3-12(7-13)14-8-15(14)17(21)20-25(22,23)10-11-5-6-16(18)19-9-11/h2-7,9,14-15H,8,10H2,1H3,(H,20,21)/t14-,15-/m0/s1
InChIKeyMYRGGNIMGXCPRW-GJZGRUSLSA-N
XLogP2.49
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-2-(3-methoxyphenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 95784712
1-[(1S,2S)-2-(3-methoxyphenyl)cyclopropyl]ethanone
CID 28912388
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-[4-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]-3-methylphenoxy]acetic acid
CID 119231558
N-[(1-hydroxycycloheptyl)methyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide
CID 111433093
(2S,3S)-2-[[(1R,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]-3-methylpentanoic acid
CID 97324073
N-[(2-hydroxycyclopentyl)methyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide
CID 111464372
trans-(1S,2S)-2-(3-cyanophenyl)-N-(4-methoxyphenyl)sulfonylcyclopropane-1-carboxamide
CID 96824653
2-(3-methoxyphenyl)-4-propylcyclohexane-1-carboxylic acid
CID 81020565
cis-(1R,2S)-N-(2-cyclopentylpropan-2-yl)-2-(3-methoxyphenyl)cyclopropane-1-carboxamide
CID 97329645
2-(3-bromophenyl)-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 49156347

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide (CID 98771169) is cis-(1S,2R)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide is COc1cccc([C@@H]2C[C@@H]2C(=O)NS(=O)(=O)Cc2ccc(Cl)nc2)c1.
What is the InChIKey of cis-(1S,2R)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide?
The InChIKey is MYRGGNIMGXCPRW-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H17ClN2O4S/c1-24-13-4-2-3-12(7-13)14-8-15(14)17(21)20-25(22,23)10-11-5-6-16(18)19-9-11/h2-7,9,14-15H,8,10H2,1H3,(H,20,21)/t14-,15-/m0/s1.
What are the key properties of cis-(1S,2R)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide?
cis-(1S,2R)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 380.85 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 98771169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).