(1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.4.0]pentadecan-10-one

C18H30N4O3S — CID 110201266

IUPAC(1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCCn1cc(S(=O)(=O)N2CCCCCCNC(=O)[C@@H]3CCCC[C@@H]32)cn1
InChIInChI=1S/C18H30N4O3S/c1-2-21-14-15(13-20-21)26(24,25)22-12-8-4-3-7-11-19-18(23)16-9-5-6-10-17(16)22/h13-14,16-17H,2-12H2,1H3,(H,19,23)/t16-,17+/m1/s1
InChIKeyIHAIFWMVIZWWFX-SJORKVTESA-N
MW382.53 g/mol
LogP2.14
Rot. Bonds3

About (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.4.0]pentadecan-10-one

(1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110201266) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110201266
Molecular FormulaC18H30N4O3S
Molecular Weight382.53 g/mol
Exact Mass382.20
IUPAC Name(1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCCn1cc(S(=O)(=O)N2CCCCCCNC(=O)[C@@H]3CCCC[C@@H]32)cn1
InChIInChI=1S/C18H30N4O3S/c1-2-21-14-15(13-20-21)26(24,25)22-12-8-4-3-7-11-19-18(23)16-9-5-6-10-17(16)22/h13-14,16-17H,2-12H2,1H3,(H,19,23)/t16-,17+/m1/s1
InChIKeyIHAIFWMVIZWWFX-SJORKVTESA-N
XLogP2.14
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199350
(1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-6-oxa-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110202182
2-(3-methylbutyl)-8-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72843860
N-[[(3S,4R)-3-(dimethylamino)-1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]acetamide
CID 91920924
1-[(1-Ethyl-1H-pyrazol-4-YL)sulfonyl]-8-methyl-tetradecahydrocyclopenta[B]1,5-diazacycloundecan-9-one
CID 110199435
(1S,11R)-2-[3-(4-methylpyrazol-1-yl)propanoyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one
CID 110201268
5-{1-[(1-Ethyl-1H-pyrazol-4-YL)sulfonyl]piperidine-4-carbonyl}-1,5-diazacycloundecan-2-one
CID 110201741
N-cyclohexyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]acetamide
CID 40150216
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4-ethylcyclohexane-1-carboxamide
CID 100646310
(1R)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3,3-difluorocyclohexane-1-carboxamide
CID 100735912
(1S)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3,3-difluorocyclohexane-1-carboxamide
CID 100735922
N-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3,3-difluorocyclohexane-1-carboxamide
CID 121521341

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.4.0]pentadecan-10-one (CID 110201266) is (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.4.0]pentadecan-10-one is CCn1cc(S(=O)(=O)N2CCCCCCNC(=O)[C@@H]3CCCC[C@@H]32)cn1.
What is the InChIKey of (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is IHAIFWMVIZWWFX-SJORKVTESA-N. The full InChI is InChI=1S/C18H30N4O3S/c1-2-21-14-15(13-20-21)26(24,25)22-12-8-4-3-7-11-19-18(23)16-9-5-6-10-17(16)22/h13-14,16-17H,2-12H2,1H3,(H,19,23)/t16-,17+/m1/s1.
What are the key properties of (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
(1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 382.53 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110201266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).