N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-3-(3-oxomorpholin-4-yl)benzenesulfonamide

C20H28ClN5O5S — CID 70662529

IUPACN-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-3-(3-oxomorpholin-4-yl)benzenesulfonamide
SMILESNC[C@H](NS(=O)(=O)c1cccc(N2CCOCC2=O)c1Cl)C(=O)N1CCN(C2CC2)CC1
InChIInChI=1S/C20H28ClN5O5S/c21-19-16(26-10-11-31-13-18(26)27)2-1-3-17(19)32(29,30)23-15(12-22)20(28)25-8-6-24(7-9-25)14-4-5-14/h1-3,14-15,23H,4-13,22H2/t15-/m0/s1
InChIKeyQQQLAGCDEBUHFH-HNNXBMFYSA-N
MW485.99 g/mol
LogP-0.38
Rot. Bonds7

About N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-3-(3-oxomorpholin-4-yl)benzenesulfonamide

N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-3-(3-oxomorpholin-4-yl)benzenesulfonamide (PubChem CID 70662529) has the molecular formula C20H28ClN5O5S and a molecular weight of 485.99 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-3-(3-oxomorpholin-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-3-(3-oxomorpholin-4-yl)benzenesulfonamide
PubChem CID70662529
Molecular FormulaC20H28ClN5O5S
Molecular Weight485.99 g/mol
Exact Mass485.15
IUPAC NameN-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-3-(3-oxomorpholin-4-yl)benzenesulfonamide
SMILESNC[C@H](NS(=O)(=O)c1cccc(N2CCOCC2=O)c1Cl)C(=O)N1CCN(C2CC2)CC1
InChIInChI=1S/C20H28ClN5O5S/c21-19-16(26-10-11-31-13-18(26)27)2-1-3-17(19)32(29,30)23-15(12-22)20(28)25-8-6-24(7-9-25)14-4-5-14/h1-3,14-15,23H,4-13,22H2/t15-/m0/s1
InChIKeyQQQLAGCDEBUHFH-HNNXBMFYSA-N
XLogP-0.38
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-3-(3-oxomorpholin-4-yl)benzenesulfonamide?
The IUPAC name of N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-3-(3-oxomorpholin-4-yl)benzenesulfonamide (CID 70662529) is N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-3-(3-oxomorpholin-4-yl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-3-(3-oxomorpholin-4-yl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-3-(3-oxomorpholin-4-yl)benzenesulfonamide is NC[C@H](NS(=O)(=O)c1cccc(N2CCOCC2=O)c1Cl)C(=O)N1CCN(C2CC2)CC1.
What is the InChIKey of N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-3-(3-oxomorpholin-4-yl)benzenesulfonamide?
The InChIKey is QQQLAGCDEBUHFH-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28ClN5O5S/c21-19-16(26-10-11-31-13-18(26)27)2-1-3-17(19)32(29,30)23-15(12-22)20(28)25-8-6-24(7-9-25)14-4-5-14/h1-3,14-15,23H,4-13,22H2/t15-/m0/s1.
What are the key properties of N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-3-(3-oxomorpholin-4-yl)benzenesulfonamide?
N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-3-(3-oxomorpholin-4-yl)benzenesulfonamide has a molecular weight of 485.99 g/mol, XLogP of -0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-3-(3-oxomorpholin-4-yl)benzenesulfonamide is sourced from PubChem (CID 70662529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).