5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzenesulfonamide

C15H19N5O4S2 — CID 133276246

IUPAC5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCCN(Cc2cscn2)CC1
InChIInChI=1S/C15H19N5O4S2/c16-26(23,24)15-8-13(20(21)22)2-3-14(15)19-5-1-4-18(6-7-19)9-12-10-25-11-17-12/h2-3,8,10-11H,1,4-7,9H2,(H2,16,23,24)
InChIKeyMIRWNYULCYGJHQ-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.41
Rot. Bonds5

About 5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzenesulfonamide

5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzenesulfonamide (PubChem CID 133276246) has the molecular formula C15H19N5O4S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzenesulfonamide
PubChem CID133276246
Molecular FormulaC15H19N5O4S2
Molecular Weight397.48 g/mol
Exact Mass397.09
IUPAC Name5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCCN(Cc2cscn2)CC1
InChIInChI=1S/C15H19N5O4S2/c16-26(23,24)15-8-13(20(21)22)2-3-14(15)19-5-1-4-18(6-7-19)9-12-10-25-11-17-12/h2-3,8,10-11H,1,4-7,9H2,(H2,16,23,24)
InChIKeyMIRWNYULCYGJHQ-UHFFFAOYSA-N
XLogP1.41
TPSA122.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzonitrile
CID 133276252
4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 133276236
[2-nitro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 133276127
2-amino-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 63824001
3-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 133276187
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrobenzenesulfonamide
CID 75370861
5-nitro-2-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]benzenesulfonamide
CID 133387907
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide
CID 51072549
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-nitrobenzenesulfonamide
CID 26040101
4-[[4-(3-methylquinoxalin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 133276196
2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide
CID 78782987
2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzonitrile
CID 133272917

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzenesulfonamide?
The IUPAC name of 5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzenesulfonamide (CID 133276246) is 5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzenesulfonamide.
What is the SMILES notation for 5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzenesulfonamide?
The canonical SMILES for 5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzenesulfonamide is NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCCN(Cc2cscn2)CC1.
What is the InChIKey of 5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzenesulfonamide?
The InChIKey is MIRWNYULCYGJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4S2/c16-26(23,24)15-8-13(20(21)22)2-3-14(15)19-5-1-4-18(6-7-19)9-12-10-25-11-17-12/h2-3,8,10-11H,1,4-7,9H2,(H2,16,23,24).
What are the key properties of 5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzenesulfonamide?
5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzenesulfonamide has a molecular weight of 397.48 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzenesulfonamide is sourced from PubChem (CID 133276246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).