1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine

C13H22N4O3S — CID 90405857

IUPAC1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2CC(N)C([C@@H]3CCCOC3)C2)c1
InChIInChI=1S/C13H22N4O3S/c1-16-7-13(15-9-16)21(18,19)17-5-11(12(14)6-17)10-3-2-4-20-8-10/h7,9-12H,2-6,8,14H2,1H3/t10-,11?,12?/m1/s1
InChIKeyWEPZSHVNABRXBW-VOMCLLRMSA-N
MW314.41 g/mol
LogP-0.21
Rot. Bonds3

About 1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine

1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine (PubChem CID 90405857) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine
PubChem CID90405857
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2CC(N)C([C@@H]3CCCOC3)C2)c1
InChIInChI=1S/C13H22N4O3S/c1-16-7-13(15-9-16)21(18,19)17-5-11(12(14)6-17)10-3-2-4-20-8-10/h7,9-12H,2-6,8,14H2,1H3/t10-,11?,12?/m1/s1
InChIKeyWEPZSHVNABRXBW-VOMCLLRMSA-N
XLogP-0.21
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US9656955, Example 679
CID 90407083
US9656955, Example 821
CID 90406083
US9656955, Example 820
CID 90406902
1-[2-(1,2-dimethylimidazol-4-yl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-N,N-dimethylmethanamine
CID 87053409
8-(1H-imidazol-5-ylsulfonyl)-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane
CID 91922105
2-cyclobutyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]dec-8-yl (1H-imidazol-4-yl) sulfone
CID 91922227
(4R,4aR,7aR)-6-ethyl-4-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 133142820
(4S,4aR,7aR)-6-ethyl-4-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 134690335
(3R*,4S*)-4-cyclopropyl-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]pyrrolidin-3-amine
CID 72841492
[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]carbamic acid
CID 90405243
[1-(1-Methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]carbamic acid
CID 90405245
[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]carbamic acid
CID 90405247

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine?
The IUPAC name of 1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine (CID 90405857) is 1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine.
What is the SMILES notation for 1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine?
The canonical SMILES for 1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2CC(N)C([C@@H]3CCCOC3)C2)c1.
What is the InChIKey of 1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine?
The InChIKey is WEPZSHVNABRXBW-VOMCLLRMSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-16-7-13(15-9-16)21(18,19)17-5-11(12(14)6-17)10-3-2-4-20-8-10/h7,9-12H,2-6,8,14H2,1H3/t10-,11?,12?/m1/s1.
What are the key properties of 1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine?
1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine has a molecular weight of 314.41 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine is sourced from PubChem (CID 90405857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).