(2S)-3-(4-cyclopropylpiperazin-1-yl)-2-[(2-methoxy-3-pyridin-3-ylphenyl)sulfonylamino]-3-oxopropanamide

C22H27N5O5S — CID 70662201

IUPAC(2S)-3-(4-cyclopropylpiperazin-1-yl)-2-[(2-methoxy-3-pyridin-3-ylphenyl)sulfonylamino]-3-oxopropanamide
SMILESCOc1c(-c2cccnc2)cccc1S(=O)(=O)N[C@@H](C(N)=O)C(=O)N1CCN(C2CC2)CC1
InChIInChI=1S/C22H27N5O5S/c1-32-20-17(15-4-3-9-24-14-15)5-2-6-18(20)33(30,31)25-19(21(23)28)22(29)27-12-10-26(11-13-27)16-7-8-16/h2-6,9,14,16,19,25H,7-8,10-13H2,1H3,(H2,23,28)/t19-/m0/s1
InChIKeyXIXNLRXAQZPBND-IBGZPJMESA-N
MW473.56 g/mol
LogP0.20
Rot. Bonds8

About (2S)-3-(4-cyclopropylpiperazin-1-yl)-2-[(2-methoxy-3-pyridin-3-ylphenyl)sulfonylamino]-3-oxopropanamide

(2S)-3-(4-cyclopropylpiperazin-1-yl)-2-[(2-methoxy-3-pyridin-3-ylphenyl)sulfonylamino]-3-oxopropanamide (PubChem CID 70662201) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is (2S)-3-(4-cyclopropylpiperazin-1-yl)-2-[(2-methoxy-3-pyridin-3-ylphenyl)sulfonylamino]-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-3-(4-cyclopropylpiperazin-1-yl)-2-[(2-methoxy-3-pyridin-3-ylphenyl)sulfonylamino]-3-oxopropanamide
PubChem CID70662201
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC Name(2S)-3-(4-cyclopropylpiperazin-1-yl)-2-[(2-methoxy-3-pyridin-3-ylphenyl)sulfonylamino]-3-oxopropanamide
SMILESCOc1c(-c2cccnc2)cccc1S(=O)(=O)N[C@@H](C(N)=O)C(=O)N1CCN(C2CC2)CC1
InChIInChI=1S/C22H27N5O5S/c1-32-20-17(15-4-3-9-24-14-15)5-2-6-18(20)33(30,31)25-19(21(23)28)22(29)27-12-10-26(11-13-27)16-7-8-16/h2-6,9,14,16,19,25H,7-8,10-13H2,1H3,(H2,23,28)/t19-/m0/s1
InChIKeyXIXNLRXAQZPBND-IBGZPJMESA-N
XLogP0.20
TPSA134.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-cyclopropylpiperazin-1-yl)-2-[(2-methoxy-3-pyridin-3-ylphenyl)sulfonylamino]-3-oxopropanamide?
The IUPAC name of (2S)-3-(4-cyclopropylpiperazin-1-yl)-2-[(2-methoxy-3-pyridin-3-ylphenyl)sulfonylamino]-3-oxopropanamide (CID 70662201) is (2S)-3-(4-cyclopropylpiperazin-1-yl)-2-[(2-methoxy-3-pyridin-3-ylphenyl)sulfonylamino]-3-oxopropanamide.
What is the SMILES notation for (2S)-3-(4-cyclopropylpiperazin-1-yl)-2-[(2-methoxy-3-pyridin-3-ylphenyl)sulfonylamino]-3-oxopropanamide?
The canonical SMILES for (2S)-3-(4-cyclopropylpiperazin-1-yl)-2-[(2-methoxy-3-pyridin-3-ylphenyl)sulfonylamino]-3-oxopropanamide is COc1c(-c2cccnc2)cccc1S(=O)(=O)N[C@@H](C(N)=O)C(=O)N1CCN(C2CC2)CC1.
What is the InChIKey of (2S)-3-(4-cyclopropylpiperazin-1-yl)-2-[(2-methoxy-3-pyridin-3-ylphenyl)sulfonylamino]-3-oxopropanamide?
The InChIKey is XIXNLRXAQZPBND-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-32-20-17(15-4-3-9-24-14-15)5-2-6-18(20)33(30,31)25-19(21(23)28)22(29)27-12-10-26(11-13-27)16-7-8-16/h2-6,9,14,16,19,25H,7-8,10-13H2,1H3,(H2,23,28)/t19-/m0/s1.
What are the key properties of (2S)-3-(4-cyclopropylpiperazin-1-yl)-2-[(2-methoxy-3-pyridin-3-ylphenyl)sulfonylamino]-3-oxopropanamide?
(2S)-3-(4-cyclopropylpiperazin-1-yl)-2-[(2-methoxy-3-pyridin-3-ylphenyl)sulfonylamino]-3-oxopropanamide has a molecular weight of 473.56 g/mol, XLogP of 0.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-cyclopropylpiperazin-1-yl)-2-[(2-methoxy-3-pyridin-3-ylphenyl)sulfonylamino]-3-oxopropanamide is sourced from PubChem (CID 70662201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).