trans-(1S,2S)-N-[4-(benzenesulfonyl)phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide

C21H18N2O3S — CID 71720911

IUPACtrans-(1S,2S)-N-[4-(benzenesulfonyl)phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@H]1C[C@@H]1c1cccnc1
InChIInChI=1S/C21H18N2O3S/c24-21(20-13-19(20)15-5-4-12-22-14-15)23-16-8-10-18(11-9-16)27(25,26)17-6-2-1-3-7-17/h1-12,14,19-20H,13H2,(H,23,24)/t19-,20+/m1/s1
InChIKeyYERMBKYNILMCNC-UXHICEINSA-N
MW378.45 g/mol
LogP3.66
Rot. Bonds5

About trans-(1S,2S)-N-[4-(benzenesulfonyl)phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[4-(benzenesulfonyl)phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide (PubChem CID 71720911) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is trans-(1S,2S)-N-[4-(benzenesulfonyl)phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[4-(benzenesulfonyl)phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
PubChem CID71720911
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Nametrans-(1S,2S)-N-[4-(benzenesulfonyl)phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@H]1C[C@@H]1c1cccnc1
InChIInChI=1S/C21H18N2O3S/c24-21(20-13-19(20)15-5-4-12-22-14-15)23-16-8-10-18(11-9-16)27(25,26)17-6-2-1-3-7-17/h1-12,14,19-20H,13H2,(H,23,24)/t19-,20+/m1/s1
InChIKeyYERMBKYNILMCNC-UXHICEINSA-N
XLogP3.66
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,2S)-N-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 76072411
N-(4-{[2-(pyridin-3-yl)piperidin-1-yl]sulfonyl}phenyl)acetamide
CID 659759
Sulfonamide deriv., 7h
CID 44520904
1-(4-(Phenylsulfonyl)phenyl)-3-(pyridin-3-ylmethyl)urea
CID 66610067
(E)-N-[4-(benzenesulfonyl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 73350708
trans-(1S,2S)-N-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 76071764
p-Sulfanilylnicotinanilide
CID 223187
N-[(4-{[2-(5-Pyridylpentanoylthio)phenyl]carbonylamino}phenyl)sulfonyl]acetamide, bromide
CID 394770
N-[4-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 1088545
3-methyl-N-(4-((2-(pyridin-3-yl)piperidin-1-yl)sulfonyl)phenyl)benzamide
CID 3397598
N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]pentanamide
CID 4611324
2,6-difluoro-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 5182299

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[4-(benzenesulfonyl)phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[4-(benzenesulfonyl)phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide (CID 71720911) is trans-(1S,2S)-N-[4-(benzenesulfonyl)phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[4-(benzenesulfonyl)phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[4-(benzenesulfonyl)phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide is O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@H]1C[C@@H]1c1cccnc1.
What is the InChIKey of trans-(1S,2S)-N-[4-(benzenesulfonyl)phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The InChIKey is YERMBKYNILMCNC-UXHICEINSA-N. The full InChI is InChI=1S/C21H18N2O3S/c24-21(20-13-19(20)15-5-4-12-22-14-15)23-16-8-10-18(11-9-16)27(25,26)17-6-2-1-3-7-17/h1-12,14,19-20H,13H2,(H,23,24)/t19-,20+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[4-(benzenesulfonyl)phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[4-(benzenesulfonyl)phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[4-(benzenesulfonyl)phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 71720911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).