N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide

C25H32N4O4S — CID 134962597

IUPACN-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCNCC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C25H32N4O4S/c1-20(27-25(31)29-17-15-26-16-18-29)24(30)28-22(13-12-21-8-4-2-5-9-21)14-19-34(32,33)23-10-6-3-7-11-23/h2-11,14,19-20,22,26H,12-13,15-18H2,1H3,(H,27,31)(H,28,30)/b19-14+/t20-,22-/m0/s1
InChIKeyCDSNTXCAVWQHHU-FIEBPNJBSA-N
MW484.62 g/mol
LogP2.09
Rot. Bonds9

About N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide

N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide (PubChem CID 134962597) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide
PubChem CID134962597
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC NameN-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCNCC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C25H32N4O4S/c1-20(27-25(31)29-17-15-26-16-18-29)24(30)28-22(13-12-21-8-4-2-5-9-21)14-19-34(32,33)23-10-6-3-7-11-23/h2-11,14,19-20,22,26H,12-13,15-18H2,1H3,(H,27,31)(H,28,30)/b19-14+/t20-,22-/m0/s1
InChIKeyCDSNTXCAVWQHHU-FIEBPNJBSA-N
XLogP2.09
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide (CID 134962597) is N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide is C[C@H](NC(=O)N1CCNCC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1.
What is the InChIKey of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide?
The InChIKey is CDSNTXCAVWQHHU-FIEBPNJBSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-20(27-25(31)29-17-15-26-16-18-29)24(30)28-22(13-12-21-8-4-2-5-9-21)14-19-34(32,33)23-10-6-3-7-11-23/h2-11,14,19-20,22,26H,12-13,15-18H2,1H3,(H,27,31)(H,28,30)/b19-14+/t20-,22-/m0/s1.
What are the key properties of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide?
N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide has a molecular weight of 484.62 g/mol, XLogP of 2.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 134962597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).