N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-5-methylsulfonyl-3-nitrothiophen-2-amine

C14H19N3O4S2 — CID 133441606

IUPACN-[4-(1-methylpyrrol-2-yl)butan-2-yl]-5-methylsulfonyl-3-nitrothiophen-2-amine
SMILESCC(CCc1cccn1C)Nc1sc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4S2/c1-10(6-7-11-5-4-8-16(11)2)15-14-12(17(18)19)9-13(22-14)23(3,20)21/h4-5,8-10,15H,6-7H2,1-3H3
InChIKeyNOKFSZZZLSSFTG-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.83
Rot. Bonds7

About N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-5-methylsulfonyl-3-nitrothiophen-2-amine

N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-5-methylsulfonyl-3-nitrothiophen-2-amine (PubChem CID 133441606) has the molecular formula C14H19N3O4S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-5-methylsulfonyl-3-nitrothiophen-2-amine.

Molecular Properties

Compound NameN-[4-(1-methylpyrrol-2-yl)butan-2-yl]-5-methylsulfonyl-3-nitrothiophen-2-amine
PubChem CID133441606
Molecular FormulaC14H19N3O4S2
Molecular Weight357.46 g/mol
Exact Mass357.08
IUPAC NameN-[4-(1-methylpyrrol-2-yl)butan-2-yl]-5-methylsulfonyl-3-nitrothiophen-2-amine
SMILESCC(CCc1cccn1C)Nc1sc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4S2/c1-10(6-7-11-5-4-8-16(11)2)15-14-12(17(18)19)9-13(22-14)23(3,20)21/h4-5,8-10,15H,6-7H2,1-3H3
InChIKeyNOKFSZZZLSSFTG-UHFFFAOYSA-N
XLogP2.83
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133480385
5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine
CID 133451144
5-methylsulfonyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]thiophen-2-amine
CID 133424163
N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-2-methylsulfonylaniline
CID 71870962
N-[1-(3-chlorophenyl)ethyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440448
5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine
CID 133440724
N-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440508
5-methylsulfonyl-3-nitro-N-[2-(1H-pyrrol-2-yl)ethyl]thiophen-2-amine
CID 75476733
5-methylsulfonyl-3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophen-2-amine
CID 133424190
1-(furan-2-yl)-N,N-dimethyl-N'-(5-methylsulfonyl-3-nitrothiophen-2-yl)ethane-1,2-diamine
CID 133423564
N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423468
N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440760

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The IUPAC name of N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-5-methylsulfonyl-3-nitrothiophen-2-amine (CID 133441606) is N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-5-methylsulfonyl-3-nitrothiophen-2-amine.
What is the SMILES notation for N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The canonical SMILES for N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-5-methylsulfonyl-3-nitrothiophen-2-amine is CC(CCc1cccn1C)Nc1sc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The InChIKey is NOKFSZZZLSSFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S2/c1-10(6-7-11-5-4-8-16(11)2)15-14-12(17(18)19)9-13(22-14)23(3,20)21/h4-5,8-10,15H,6-7H2,1-3H3.
What are the key properties of N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-5-methylsulfonyl-3-nitrothiophen-2-amine has a molecular weight of 357.46 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-5-methylsulfonyl-3-nitrothiophen-2-amine is sourced from PubChem (CID 133441606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).