N-[3-chloro-5-(methanesulfonamido)phenyl]-1-[(2S)-2-phenylmethoxycyclobutyl]pyrazole-4-carboxamide

C22H23ClN4O4S — CID 169144731

IUPACN-[3-chloro-5-(methanesulfonamido)phenyl]-1-[(2S)-2-phenylmethoxycyclobutyl]pyrazole-4-carboxamide
SMILESCS(=O)(=O)Nc1cc(Cl)cc(NC(=O)c2cnn(C3CC[C@@H]3OCc3ccccc3)c2)c1
InChIInChI=1S/C22H23ClN4O4S/c1-32(29,30)26-19-10-17(23)9-18(11-19)25-22(28)16-12-24-27(13-16)20-7-8-21(20)31-14-15-5-3-2-4-6-15/h2-6,9-13,20-21,26H,7-8,14H2,1H3,(H,25,28)/t20?,21-/m0/s1
InChIKeyYNHAXUQAOOOYDC-LBAQZLPGSA-N
MW474.97 g/mol
LogP4.08
Rot. Bonds8

About N-[3-chloro-5-(methanesulfonamido)phenyl]-1-[(2S)-2-phenylmethoxycyclobutyl]pyrazole-4-carboxamide

N-[3-chloro-5-(methanesulfonamido)phenyl]-1-[(2S)-2-phenylmethoxycyclobutyl]pyrazole-4-carboxamide (PubChem CID 169144731) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is N-[3-chloro-5-(methanesulfonamido)phenyl]-1-[(2S)-2-phenylmethoxycyclobutyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-5-(methanesulfonamido)phenyl]-1-[(2S)-2-phenylmethoxycyclobutyl]pyrazole-4-carboxamide
PubChem CID169144731
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC NameN-[3-chloro-5-(methanesulfonamido)phenyl]-1-[(2S)-2-phenylmethoxycyclobutyl]pyrazole-4-carboxamide
SMILESCS(=O)(=O)Nc1cc(Cl)cc(NC(=O)c2cnn(C3CC[C@@H]3OCc3ccccc3)c2)c1
InChIInChI=1S/C22H23ClN4O4S/c1-32(29,30)26-19-10-17(23)9-18(11-19)25-22(28)16-12-24-27(13-16)20-7-8-21(20)31-14-15-5-3-2-4-6-15/h2-6,9-13,20-21,26H,7-8,14H2,1H3,(H,25,28)/t20?,21-/m0/s1
InChIKeyYNHAXUQAOOOYDC-LBAQZLPGSA-N
XLogP4.08
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(methanesulfonamido)phenyl]-1-[(2S)-2-phenylmethoxycyclobutyl]pyrazole-4-carboxamide?
The IUPAC name of N-[3-chloro-5-(methanesulfonamido)phenyl]-1-[(2S)-2-phenylmethoxycyclobutyl]pyrazole-4-carboxamide (CID 169144731) is N-[3-chloro-5-(methanesulfonamido)phenyl]-1-[(2S)-2-phenylmethoxycyclobutyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-chloro-5-(methanesulfonamido)phenyl]-1-[(2S)-2-phenylmethoxycyclobutyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[3-chloro-5-(methanesulfonamido)phenyl]-1-[(2S)-2-phenylmethoxycyclobutyl]pyrazole-4-carboxamide is CS(=O)(=O)Nc1cc(Cl)cc(NC(=O)c2cnn(C3CC[C@@H]3OCc3ccccc3)c2)c1.
What is the InChIKey of N-[3-chloro-5-(methanesulfonamido)phenyl]-1-[(2S)-2-phenylmethoxycyclobutyl]pyrazole-4-carboxamide?
The InChIKey is YNHAXUQAOOOYDC-LBAQZLPGSA-N. The full InChI is InChI=1S/C22H23ClN4O4S/c1-32(29,30)26-19-10-17(23)9-18(11-19)25-22(28)16-12-24-27(13-16)20-7-8-21(20)31-14-15-5-3-2-4-6-15/h2-6,9-13,20-21,26H,7-8,14H2,1H3,(H,25,28)/t20?,21-/m0/s1.
What are the key properties of N-[3-chloro-5-(methanesulfonamido)phenyl]-1-[(2S)-2-phenylmethoxycyclobutyl]pyrazole-4-carboxamide?
N-[3-chloro-5-(methanesulfonamido)phenyl]-1-[(2S)-2-phenylmethoxycyclobutyl]pyrazole-4-carboxamide has a molecular weight of 474.97 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(methanesulfonamido)phenyl]-1-[(2S)-2-phenylmethoxycyclobutyl]pyrazole-4-carboxamide is sourced from PubChem (CID 169144731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).