N-[3-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide

C25H30ClN5O4S — CID 171442769

IUPACN-[3-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide
SMILESCc1cc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C3CCN(C4COC4)CC3)c(Cl)c2)c2[nH]ncc2c1
InChIInChI=1S/C25H30ClN5O4S/c1-16-9-18-12-27-29-25(18)23(10-16)36(33,34)30(2)13-24(32)28-19-3-4-21(22(26)11-19)17-5-7-31(8-6-17)20-14-35-15-20/h3-4,9-12,17,20H,5-8,13-15H2,1-2H3,(H,27,29)(H,28,32)
InChIKeyPMRCCVARSMKDGC-UHFFFAOYSA-N
MW532.07 g/mol
LogP3.36
Rot. Bonds7

About N-[3-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide

N-[3-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide (PubChem CID 171442769) has the molecular formula C25H30ClN5O4S and a molecular weight of 532.07 g/mol. Its IUPAC name is N-[3-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide
PubChem CID171442769
Molecular FormulaC25H30ClN5O4S
Molecular Weight532.07 g/mol
Exact Mass531.17
IUPAC NameN-[3-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide
SMILESCc1cc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C3CCN(C4COC4)CC3)c(Cl)c2)c2[nH]ncc2c1
InChIInChI=1S/C25H30ClN5O4S/c1-16-9-18-12-27-29-25(18)23(10-16)36(33,34)30(2)13-24(32)28-19-3-4-21(22(26)11-19)17-5-7-31(8-6-17)20-14-35-15-20/h3-4,9-12,17,20H,5-8,13-15H2,1-2H3,(H,27,29)(H,28,32)
InChIKeyPMRCCVARSMKDGC-UHFFFAOYSA-N
XLogP3.36
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.07
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide?
The IUPAC name of N-[3-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide (CID 171442769) is N-[3-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide.
What is the SMILES notation for N-[3-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide?
The canonical SMILES for N-[3-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide is Cc1cc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C3CCN(C4COC4)CC3)c(Cl)c2)c2[nH]ncc2c1.
What is the InChIKey of N-[3-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide?
The InChIKey is PMRCCVARSMKDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O4S/c1-16-9-18-12-27-29-25(18)23(10-16)36(33,34)30(2)13-24(32)28-19-3-4-21(22(26)11-19)17-5-7-31(8-6-17)20-14-35-15-20/h3-4,9-12,17,20H,5-8,13-15H2,1-2H3,(H,27,29)(H,28,32).
What are the key properties of N-[3-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide?
N-[3-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide has a molecular weight of 532.07 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide is sourced from PubChem (CID 171442769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).