N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitro-4-piperidin-1-ylsulfonylaniline

C17H22N4O4S2 — CID 133337287

IUPACN-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
SMILESCc1cnc(C(C)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])s1
InChIInChI=1S/C17H22N4O4S2/c1-12-11-18-17(26-12)13(2)19-15-7-6-14(10-16(15)21(22)23)27(24,25)20-8-4-3-5-9-20/h6-7,10-11,13,19H,3-5,8-9H2,1-2H3
InChIKeyRQEUHKKOMYETKP-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.71
Rot. Bonds6

About N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitro-4-piperidin-1-ylsulfonylaniline

N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitro-4-piperidin-1-ylsulfonylaniline (PubChem CID 133337287) has the molecular formula C17H22N4O4S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitro-4-piperidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
PubChem CID133337287
Molecular FormulaC17H22N4O4S2
Molecular Weight410.52 g/mol
Exact Mass410.11
IUPAC NameN-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
SMILESCc1cnc(C(C)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])s1
InChIInChI=1S/C17H22N4O4S2/c1-12-11-18-17(26-12)13(2)19-15-7-6-14(10-16(15)21(22)23)27(24,25)20-8-4-3-5-9-20/h6-7,10-11,13,19H,3-5,8-9H2,1-2H3
InChIKeyRQEUHKKOMYETKP-UHFFFAOYSA-N
XLogP3.71
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.71
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

4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline
CID 99815917
N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9026150
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9185401
4-methoxy-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
CID 115681229
4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311861
N-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4800818
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
4-(azepan-1-ylsulfonyl)-2-nitro-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]aniline
CID 25337190
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid
CID 122062681
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
The IUPAC name of N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitro-4-piperidin-1-ylsulfonylaniline (CID 133337287) is N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitro-4-piperidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
The canonical SMILES for N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitro-4-piperidin-1-ylsulfonylaniline is Cc1cnc(C(C)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])s1.
What is the InChIKey of N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
The InChIKey is RQEUHKKOMYETKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S2/c1-12-11-18-17(26-12)13(2)19-15-7-6-14(10-16(15)21(22)23)27(24,25)20-8-4-3-5-9-20/h6-7,10-11,13,19H,3-5,8-9H2,1-2H3.
What are the key properties of N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitro-4-piperidin-1-ylsulfonylaniline has a molecular weight of 410.52 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitro-4-piperidin-1-ylsulfonylaniline is sourced from PubChem (CID 133337287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).