N-[2-[(5-amino-3-methyl-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-pyrrolidin-1-ylphenyl]methanesulfonamide

C18H27N6O2S+ — CID 69224967

IUPACN-[2-[(5-amino-3-methyl-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-pyrrolidin-1-ylphenyl]methanesulfonamide
SMILESCC1=N[N+](C(C)C)=C(N)/C1=N/c1ccc(N2CCCC2)cc1NS(C)(=O)=O
InChIInChI=1S/C18H26N6O2S/c1-12(2)24-18(19)17(13(3)21-24)20-15-8-7-14(23-9-5-6-10-23)11-16(15)22-27(4,25)26/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,19,21,22)/p+1
InChIKeyZXKLVOLUVBVVKM-UHFFFAOYSA-O
MW391.52 g/mol
LogP1.90
Rot. Bonds5

About N-[2-[(5-amino-3-methyl-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-pyrrolidin-1-ylphenyl]methanesulfonamide

N-[2-[(5-amino-3-methyl-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-pyrrolidin-1-ylphenyl]methanesulfonamide (PubChem CID 69224967) has the molecular formula C18H27N6O2S+ and a molecular weight of 391.52 g/mol. Its IUPAC name is N-[2-[(5-amino-3-methyl-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-pyrrolidin-1-ylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(5-amino-3-methyl-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-pyrrolidin-1-ylphenyl]methanesulfonamide
PubChem CID69224967
Molecular FormulaC18H27N6O2S+
Molecular Weight391.52 g/mol
Exact Mass391.19
IUPAC NameN-[2-[(5-amino-3-methyl-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-pyrrolidin-1-ylphenyl]methanesulfonamide
SMILESCC1=N[N+](C(C)C)=C(N)/C1=N/c1ccc(N2CCCC2)cc1NS(C)(=O)=O
InChIInChI=1S/C18H26N6O2S/c1-12(2)24-18(19)17(13(3)21-24)20-15-8-7-14(23-9-5-6-10-23)11-16(15)22-27(4,25)26/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,19,21,22)/p+1
InChIKeyZXKLVOLUVBVVKM-UHFFFAOYSA-O
XLogP1.90
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-5-pyrrolidin-1-ylphenyl)methanesulfonamide
CID 110361942
N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)methanesulfonamide
CID 110400433
N-(2-morpholin-4-yl-5-pyrrolidin-1-ylphenyl)methanesulfonamide
CID 110400494
N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-piperidin-1-ylphenyl]acetamide
CID 69225226
4-methyl-N-(2-methyl-5-pyrrolidin-1-ylphenyl)benzenesulfonamide
CID 110361741
N-(2-methyl-5-piperidin-1-ylphenyl)benzenesulfonamide
CID 110362204
N-[5-(azepan-1-yl)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 13062385
6-methyl-3-[2-(methylamino)-4-piperidin-1-ylphenyl]imino-2-methylidene-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 91070583
2-methyl-5-pyrrolidin-1-ylbenzenesulfonamide
CID 168515790
N-[4-(4-acetylpiperazin-1-yl)-2-methylphenyl]methanesulfonamide
CID 21278904
2-methyl-4-pyrrolidin-1-ylaniline;dihydrochloride
CID 47002820
N-[2-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)phenyl]methanesulfonamide
CID 87121678

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-amino-3-methyl-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-pyrrolidin-1-ylphenyl]methanesulfonamide?
The IUPAC name of N-[2-[(5-amino-3-methyl-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-pyrrolidin-1-ylphenyl]methanesulfonamide (CID 69224967) is N-[2-[(5-amino-3-methyl-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-pyrrolidin-1-ylphenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(5-amino-3-methyl-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-pyrrolidin-1-ylphenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(5-amino-3-methyl-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-pyrrolidin-1-ylphenyl]methanesulfonamide is CC1=N[N+](C(C)C)=C(N)/C1=N/c1ccc(N2CCCC2)cc1NS(C)(=O)=O.
What is the InChIKey of N-[2-[(5-amino-3-methyl-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-pyrrolidin-1-ylphenyl]methanesulfonamide?
The InChIKey is ZXKLVOLUVBVVKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N6O2S/c1-12(2)24-18(19)17(13(3)21-24)20-15-8-7-14(23-9-5-6-10-23)11-16(15)22-27(4,25)26/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,19,21,22)/p+1.
What are the key properties of N-[2-[(5-amino-3-methyl-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-pyrrolidin-1-ylphenyl]methanesulfonamide?
N-[2-[(5-amino-3-methyl-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-pyrrolidin-1-ylphenyl]methanesulfonamide has a molecular weight of 391.52 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-amino-3-methyl-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-pyrrolidin-1-ylphenyl]methanesulfonamide is sourced from PubChem (CID 69224967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).