[(3S)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone

C22H22N6O3S — CID 73346058

IUPAC[(3S)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone
SMILESC[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3ccnc3)nccc12
InChIInChI=1S/C22H22N6O3S/c1-16-14-26(22(29)17-5-3-2-4-6-17)11-12-28(16)32(30,31)19-13-25-20-18(19)7-8-24-21(20)27-10-9-23-15-27/h2-10,13,15-16,25H,11-12,14H2,1H3/t16-/m0/s1
InChIKeyARHPJYQUPRCXQA-INIZCTEOSA-N
MW450.52 g/mol
LogP2.28
Rot. Bonds4

About [(3S)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone

[(3S)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 73346058) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is [(3S)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone
PubChem CID73346058
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name[(3S)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone
SMILESC[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3ccnc3)nccc12
InChIInChI=1S/C22H22N6O3S/c1-16-14-26(22(29)17-5-3-2-4-6-17)11-12-28(16)32(30,31)19-13-25-20-18(19)7-8-24-21(20)27-10-9-23-15-27/h2-10,13,15-16,25H,11-12,14H2,1H3/t16-/m0/s1
InChIKeyARHPJYQUPRCXQA-INIZCTEOSA-N
XLogP2.28
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 5625
CID 5625
CID 454735
CID 454735
CID 462970
CID 462970
CID 462969
CID 462969
CID 10479329
CID 10479329
CID 15958791
CID 15958791
CID 71607919
CID 71607919
CID 52940645
CID 52940645
CID 44230853
CID 44230853
CID 44230854
CID 44230854
CID 44230986
CID 44230986
CID 44230987
CID 44230987

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [(3S)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone (CID 73346058) is [(3S)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone is C[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3ccnc3)nccc12.
What is the InChIKey of [(3S)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The InChIKey is ARHPJYQUPRCXQA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-16-14-26(22(29)17-5-3-2-4-6-17)11-12-28(16)32(30,31)19-13-25-20-18(19)7-8-24-21(20)27-10-9-23-15-27/h2-10,13,15-16,25H,11-12,14H2,1H3/t16-/m0/s1.
What are the key properties of [(3S)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
[(3S)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 450.52 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 73346058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).