N-[(1S)-1-[(2S)-oxolan-2-yl]prop-2-ynyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

C18H21N3O5S — CID 125419401

IUPACN-[(1S)-1-[(2S)-oxolan-2-yl]prop-2-ynyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESC#C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)[C@@H]1CCCO1
InChIInChI=1S/C18H21N3O5S/c1-2-15(16-7-4-10-26-16)20-18(23)13-5-3-6-14(11-13)27(24,25)21-9-8-19-17(22)12-21/h1,3,5-6,11,15-16H,4,7-10,12H2,(H,19,22)(H,20,23)/t15-,16-/m0/s1
InChIKeyVBVXOMRTKFKGIJ-HOTGVXAUSA-N
MW391.45 g/mol
LogP-0.28
Rot. Bonds5

About N-[(1S)-1-[(2S)-oxolan-2-yl]prop-2-ynyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

N-[(1S)-1-[(2S)-oxolan-2-yl]prop-2-ynyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide (PubChem CID 125419401) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[(1S)-1-[(2S)-oxolan-2-yl]prop-2-ynyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[(2S)-oxolan-2-yl]prop-2-ynyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
PubChem CID125419401
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC NameN-[(1S)-1-[(2S)-oxolan-2-yl]prop-2-ynyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESC#C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)[C@@H]1CCCO1
InChIInChI=1S/C18H21N3O5S/c1-2-15(16-7-4-10-26-16)20-18(23)13-5-3-6-14(11-13)27(24,25)21-9-8-19-17(22)12-21/h1,3,5-6,11,15-16H,4,7-10,12H2,(H,19,22)(H,20,23)/t15-,16-/m0/s1
InChIKeyVBVXOMRTKFKGIJ-HOTGVXAUSA-N
XLogP-0.28
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylbutan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053331
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 46556309
4-[3-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one
CID 37355621
N-(1-amino-4-methylpentan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119588607
N-[2-(aminomethyl)cyclopentyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 119604999
3-(3-oxopiperazin-1-yl)sulfonyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]benzamide
CID 39999846
3-(3-oxopiperazin-1-yl)sulfonyl-N-(2-piperidin-3-ylethyl)benzamide
CID 119559224
methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-3-phenylpropanoate
CID 42946802
3-(3-oxopiperazin-1-yl)sulfonyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)benzamide
CID 30860962
4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one
CID 119418489
N-(2,4-difluorophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55559568
N-(2-amino-2-methylpropyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119630422

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(2S)-oxolan-2-yl]prop-2-ynyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[(1S)-1-[(2S)-oxolan-2-yl]prop-2-ynyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide (CID 125419401) is N-[(1S)-1-[(2S)-oxolan-2-yl]prop-2-ynyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[(1S)-1-[(2S)-oxolan-2-yl]prop-2-ynyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[(1S)-1-[(2S)-oxolan-2-yl]prop-2-ynyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide is C#C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)[C@@H]1CCCO1.
What is the InChIKey of N-[(1S)-1-[(2S)-oxolan-2-yl]prop-2-ynyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The InChIKey is VBVXOMRTKFKGIJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-2-15(16-7-4-10-26-16)20-18(23)13-5-3-6-14(11-13)27(24,25)21-9-8-19-17(22)12-21/h1,3,5-6,11,15-16H,4,7-10,12H2,(H,19,22)(H,20,23)/t15-,16-/m0/s1.
What are the key properties of N-[(1S)-1-[(2S)-oxolan-2-yl]prop-2-ynyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
N-[(1S)-1-[(2S)-oxolan-2-yl]prop-2-ynyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide has a molecular weight of 391.45 g/mol, XLogP of -0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(2S)-oxolan-2-yl]prop-2-ynyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 125419401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).