(2S)-N-[4-(difluoromethoxy)phenyl]-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]propanamide

C21H23F2N5O5S — CID 51727524

IUPAC(2S)-N-[4-(difluoromethoxy)phenyl]-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OC(F)F)cc1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1
InChIInChI=1S/C21H23F2N5O5S/c1-13(19(29)24-14-2-4-15(5-3-14)33-20(22)23)27-8-10-28(11-9-27)34(31,32)16-6-7-17-18(12-16)26-21(30)25-17/h2-7,12-13,20H,8-11H2,1H3,(H,24,29)(H2,25,26,30)/t13-/m0/s1
InChIKeyMNJGKMUHPANEOE-ZDUSSCGKSA-N
MW495.51 g/mol
LogP1.79
Rot. Bonds7

About (2S)-N-[4-(difluoromethoxy)phenyl]-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]propanamide

(2S)-N-[4-(difluoromethoxy)phenyl]-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]propanamide (PubChem CID 51727524) has the molecular formula C21H23F2N5O5S and a molecular weight of 495.51 g/mol. Its IUPAC name is (2S)-N-[4-(difluoromethoxy)phenyl]-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[4-(difluoromethoxy)phenyl]-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]propanamide
PubChem CID51727524
Molecular FormulaC21H23F2N5O5S
Molecular Weight495.51 g/mol
Exact Mass495.14
IUPAC Name(2S)-N-[4-(difluoromethoxy)phenyl]-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OC(F)F)cc1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1
InChIInChI=1S/C21H23F2N5O5S/c1-13(19(29)24-14-2-4-15(5-3-14)33-20(22)23)27-8-10-28(11-9-27)34(31,32)16-6-7-17-18(12-16)26-21(30)25-17/h2-7,12-13,20H,8-11H2,1H3,(H,24,29)(H2,25,26,30)/t13-/m0/s1
InChIKeyMNJGKMUHPANEOE-ZDUSSCGKSA-N
XLogP1.79
TPSA127.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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(2S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide
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N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-piperidin-1-ylpropanamide
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(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 9431483
(2S)-N-(4-chlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 97070852
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(difluoromethoxy)phenyl]-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-[4-(difluoromethoxy)phenyl]-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]propanamide (CID 51727524) is (2S)-N-[4-(difluoromethoxy)phenyl]-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[4-(difluoromethoxy)phenyl]-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-[4-(difluoromethoxy)phenyl]-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]propanamide is C[C@@H](C(=O)Nc1ccc(OC(F)F)cc1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1.
What is the InChIKey of (2S)-N-[4-(difluoromethoxy)phenyl]-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]propanamide?
The InChIKey is MNJGKMUHPANEOE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23F2N5O5S/c1-13(19(29)24-14-2-4-15(5-3-14)33-20(22)23)27-8-10-28(11-9-27)34(31,32)16-6-7-17-18(12-16)26-21(30)25-17/h2-7,12-13,20H,8-11H2,1H3,(H,24,29)(H2,25,26,30)/t13-/m0/s1.
What are the key properties of (2S)-N-[4-(difluoromethoxy)phenyl]-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]propanamide?
(2S)-N-[4-(difluoromethoxy)phenyl]-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]propanamide has a molecular weight of 495.51 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(difluoromethoxy)phenyl]-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 51727524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).